For BMRB entry 18095: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 120.326 1.319 RESID 215 (R): HA 4.317 4.317 4.142 0.175 RESID 215 (R): C 171.071 171.071 175.862 -4.791 RESID 215 (R): CA 56.297 56.297 56.117 0.180 RESID 215 (R): CB 30.757 30.757 28.416 2.341 RESID 215 (R): H 8.454 8.454 8.509 -0.055 RESID 216 (V): N 122.062 122.062 120.526 1.536 RESID 216 (V): HA 4.077 4.077 3.911 0.166 RESID 216 (V): C 170.453 170.453 176.301 -5.848 RESID 216 (V): CA 62.586 62.586 63.098 -0.512 RESID 216 (V): CB 32.944 32.944 32.216 0.728 RESID 216 (V): H 8.260 8.260 8.307 -0.047 RESID 217 (Q): N 124.542 124.542 127.874 -3.332 RESID 217 (Q): HA 4.313 4.313 4.323 -0.010 RESID 217 (Q): C 170.333 170.333 175.483 -5.150 RESID 217 (Q): CA 55.957 55.957 56.453 -0.496 RESID 217 (Q): CB 29.771 29.771 29.483 0.288 RESID 217 (Q): H 8.472 8.472 8.948 -0.476 RESID 218 (R): N 122.742 122.742 117.970 4.772 RESID 218 (R): HA 4.320 4.320 4.507 -0.187 RESID 218 (R): C 170.932 170.932 174.459 -3.527 RESID 218 (R): CA 56.180 56.180 54.077 2.103 RESID 218 (R): CB 30.737 30.737 32.110 -1.373 RESID 218 (R): H 8.433 8.433 7.954 0.479 RESID 219 (L): N 123.164 123.164 123.489 -0.325 RESID 219 (L): HA 4.299 4.299 4.431 -0.132 RESID 219 (L): C 171.956 171.956 175.212 -3.256 RESID 219 (L): CA 56.018 56.018 54.653 1.365 RESID 219 (L): CB 42.167 42.167 41.512 0.655 RESID 219 (L): H 8.339 8.339 8.506 -0.167 RESID 220 (N): N 119.025 119.025 121.945 -2.920 RESID 220 (N): HA 4.623 4.623 4.789 -0.166 RESID 220 (N): C 170.314 170.314 174.066 -3.752 RESID 220 (N): CA 53.804 53.804 53.084 0.720 RESID 220 (N): CB 38.545 38.545 40.544 -1.999 RESID 220 (N): H 8.541 8.541 7.829 0.712 RESID 221 (E): N 121.112 121.112 120.347 0.765 RESID 221 (E): HA 4.176 4.176 4.437 -0.261 RESID 221 (E): C 171.882 171.882 176.120 -4.238 RESID 221 (E): CA 58.212 58.212 56.681 1.531 RESID 221 (E): CB 29.971 29.971 30.355 -0.384 RESID 221 (E): H 8.380 8.380 8.731 -0.351 RESID 222 (L): N 121.204 121.204 121.052 0.152 RESID 222 (L): HA 4.224 4.224 4.488 -0.264 RESID 222 (L): C 173.228 173.228 176.045 -2.817 RESID 222 (L): CA 56.860 56.860 54.815 2.046 RESID 222 (L): CB 42.070 42.070 42.361 -0.291 RESID 222 (L): H 8.114 8.114 7.780 0.334 RESID 223 (E): N 121.068 121.068 120.113 0.955 RESID 223 (E): HA 4.164 4.164 4.086 0.078 RESID 223 (E): C 172.352 172.352 174.607 -2.255 RESID 223 (E): CA 58.261 58.261 56.615 1.646 RESID 223 (E): CB 29.909 29.909 29.590 0.319 RESID 223 (E): H 8.301 8.301 8.233 0.068 RESID 224 (A): N 123.492 123.492 125.708 -2.216 RESID 224 (A): HA 4.136 4.136 4.453 -0.317 RESID 224 (A): C 173.892 173.892 176.580 -2.688 RESID 224 (A): CA 54.749 54.749 51.911 2.838 RESID 224 (A): CB 18.823 18.823 20.239 -1.416 RESID 224 (A): H 8.276 8.276 8.047 0.229 RESID 225 (K): N 117.881 117.881 122.267 -4.386 RESID 225 (K): HA 4.151 4.151 4.051 0.100 RESID 225 (K): C 172.906 172.906 176.963 -4.057 RESID 225 (K): CA 58.330 58.330 58.536 -0.206 RESID 225 (K): CB 32.392 32.392 32.916 -0.524 RESID 225 (K): H 8.203 8.203 8.457 -0.254 RESID 226 (T): N 115.404 115.404 111.769 3.635 RESID 226 (T): HA 4.003 4.003 4.522 -0.519 RESID 226 (T): C 169.899 169.899 174.864 -4.965 RESID 226 (T): CA 65.118 65.118 60.365 4.753 RESID 226 (T): CB 69.153 69.153 69.001 0.152 RESID 226 (T): H 7.959 7.959 7.938 0.021 RESID 227 (R): N 121.500 121.500 126.082 -4.582 RESID 227 (R): HA 4.033 4.033 4.016 0.017 RESID 227 (R): C 172.371 172.371 177.330 -4.959 RESID 227 (R): CA 58.826 58.826 59.749 -0.923 RESID 227 (R): CB 29.964 29.964 30.040 -0.076 RESID 227 (R): H 8.145 8.145 8.690 -0.545 RESID 228 (V): N 118.424 118.424 119.114 -0.690 RESID 228 (V): HA 3.789 3.789 3.854 -0.065 RESID 228 (V): C 172.675 172.675 177.451 -4.776 RESID 228 (V): CA 65.835 65.835 65.289 0.546 RESID 228 (V): CB 31.967 31.967 31.315 0.652 RESID 228 (V): H 7.693 7.693 8.062 -0.369 RESID 229 (K): N 121.690 121.690 118.797 2.893 RESID 229 (K): HA 3.388 3.388 4.000 -0.612 RESID 229 (K): C 172.426 172.426 179.259 -6.833 RESID 229 (K): CA 59.579 59.579 58.810 0.769 RESID 229 (K): CB 32.353 32.353 31.639 0.714 RESID 229 (K): H 7.452 7.452 7.857 -0.405 RESID 230 (L): N 118.811 118.811 119.874 -1.063 RESID 230 (L): HA 4.081 4.081 4.189 -0.108 RESID 230 (L): C 174.169 174.169 178.101 -3.932 RESID 230 (L): CA 57.723 57.723 56.728 0.995 RESID 230 (L): CB 41.559 41.559 40.501 1.058 RESID 230 (L): H 8.124 8.124 8.257 -0.133 RESID 231 (N): N 118.210 118.210 118.382 -0.172 RESID 231 (N): HA 4.541 4.541 4.758 -0.217 RESID 231 (N): C 171.633 171.633 177.389 -5.756 RESID 231 (N): CA 55.957 55.957 55.598 0.359 RESID 231 (N): CB 38.407 38.407 38.322 0.086 RESID 231 (N): H 8.471 8.471 7.730 0.741 RESID 232 (F): N 121.787 121.787 121.627 0.160 RESID 232 (F): HA 4.276 4.276 4.252 0.024 RESID 232 (F): C 170.536 170.536 176.585 -6.049 RESID 232 (F): CA 61.899 61.899 61.170 0.729 RESID 232 (F): CB 39.803 39.803 39.018 0.785 RESID 232 (F): H 7.995 7.995 7.723 0.272 RESID 233 (L): N 118.634 118.634 118.138 0.496 RESID 233 (L): HA 4.062 4.062 3.638 0.424 RESID 233 (L): C 172.260 172.260 179.037 -6.777 RESID 233 (L): CA 57.447 57.447 56.954 0.493 RESID 233 (L): CB 41.709 41.709 40.432 1.277 RESID 233 (L): H 8.301 8.301 7.319 0.982 RESID 234 (D): N 119.355 119.355 119.525 -0.170 RESID 234 (D): HA 4.431 4.431 4.362 0.069 RESID 234 (D): C 173.053 173.053 178.779 -5.726 RESID 234 (D): CA 57.505 57.505 57.497 0.008 RESID 234 (D): CB 41.507 41.507 40.600 0.907 RESID 234 (D): H 8.186 8.186 7.597 0.589 RESID 235 (Q): N 118.273 118.273 119.324 -1.051 RESID 235 (Q): HA 4.029 4.029 4.063 -0.034 RESID 235 (Q): C 173.210 173.210 178.538 -5.328 RESID 235 (Q): CA 59.066 59.066 58.490 0.576 RESID 235 (Q): CB 28.658 28.658 28.871 -0.213 RESID 235 (Q): H 7.985 7.985 7.771 0.214 RESID 236 (I): N 119.891 119.891 118.618 1.273 RESID 236 (I): HA 3.302 3.302 3.619 -0.317 RESID 236 (I): C 171.836 171.836 176.711 -4.875 RESID 236 (I): CA 63.905 63.905 62.186 1.719 RESID 236 (I): CB 36.807 36.807 37.464 -0.657 RESID 236 (I): H 7.969 7.969 7.236 0.733 RESID 237 (A): N 124.290 124.290 122.879 1.411 RESID 237 (A): HA 4.187 4.187 4.005 0.182 RESID 237 (A): C 175.257 175.257 178.936 -3.679 RESID 237 (A): CA 55.957 55.957 54.994 0.963 RESID 237 (A): CB 18.126 18.126 18.183 -0.057 RESID 237 (A): H 8.202 8.202 7.789 0.413 RESID 238 (K): N 119.241 119.241 118.055 1.186 RESID 238 (K): HA 4.042 4.042 4.086 -0.044 RESID 238 (K): C 173.846 173.846 178.118 -4.272 RESID 238 (K): CA 58.992 58.992 58.061 0.931 RESID 238 (K): CB 32.298 32.298 32.202 0.097 RESID 238 (K): H 8.264 8.264 7.585 0.679 RESID 239 (F): N 119.889 119.889 117.835 2.054 RESID 239 (F): HA 3.991 3.991 4.348 -0.357 RESID 239 (F): C 171.541 171.541 176.166 -4.625 RESID 239 (F): CA 61.034 61.034 59.920 1.114 RESID 239 (F): CB 38.849 38.849 39.428 -0.579 RESID 239 (F): H 7.962 7.962 7.403 0.559 RESID 240 (W): N 119.408 119.408 118.092 1.316 RESID 240 (W): HA 4.010 4.010 4.674 -0.664 RESID 240 (W): C 173.219 173.219 177.045 -3.826 RESID 240 (W): CA 60.877 60.877 57.599 3.278 RESID 240 (W): CB 28.500 28.500 29.793 -1.293 RESID 240 (W): H 7.941 7.941 7.578 0.363 RESID 241 (E): N 121.346 121.346 121.155 0.191 RESID 241 (E): HA 4.186 4.186 3.990 0.196 RESID 241 (E): C 175.645 175.645 177.290 -1.645 RESID 241 (E): CA 59.542 59.542 59.736 -0.194 RESID 241 (E): CB 29.578 29.578 29.546 0.032 RESID 241 (E): H 8.270 8.270 7.930 0.340 RESID 242 (L): N 122.138 122.138 117.561 4.577 RESID 242 (L): HA 4.062 4.062 4.330 -0.268 RESID 242 (L): C 173.182 173.182 178.208 -5.026 RESID 242 (L): CA 57.447 57.447 55.738 1.709 RESID 242 (L): CB 41.423 41.423 40.974 0.449 RESID 242 (L): H 7.992 7.992 8.062 -0.070 RESID 243 (Q): N 114.935 114.935 118.556 -3.621 RESID 243 (Q): HA 4.084 4.084 4.311 -0.227 RESID 243 (Q): C 171.024 171.024 177.422 -6.398 RESID 243 (Q): CA 54.743 54.743 55.820 -1.077 RESID 243 (Q): CB 28.419 28.419 29.596 -1.177 RESID 243 (Q): H 7.284 7.284 7.547 -0.263 RESID 244 (G): N 106.984 106.984 109.199 -2.215 RESID 244 (G): C 168.719 168.719 174.259 -5.540 RESID 244 (G): CA 45.416 45.416 45.330 0.086 RESID 244 (G): H 7.880 7.880 8.171 -0.291 RESID 245 (S): N 115.512 115.512 115.493 0.019 RESID 245 (S): HA 4.748 4.748 4.437 0.311 RESID 245 (S): C 167.243 167.243 174.612 -7.369 RESID 245 (S): CA 55.630 55.630 57.052 -1.422 RESID 245 (S): CB 64.455 64.455 63.924 0.531 RESID 245 (S): H 7.967 7.967 8.152 -0.185 RESID 246 (S): N 115.591 115.591 121.360 -5.769 RESID 246 (S): HA 4.401 4.401 4.373 0.028 RESID 246 (S): C 168.193 168.193 174.127 -5.934 RESID 246 (S): CA 58.054 58.054 58.427 -0.373 RESID 246 (S): CB 64.069 64.069 62.109 1.960 RESID 246 (S): H 8.366 8.366 8.479 -0.113 RESID 247 (L): N 125.274 125.274 126.492 -1.218 RESID 247 (L): HA 3.959 3.959 4.234 -0.275 RESID 247 (L): C 169.743 169.743 177.442 -7.699 RESID 247 (L): CA 55.582 55.582 54.061 1.521 RESID 247 (L): CB 42.936 42.936 43.199 -0.263 RESID 247 (L): H 9.053 9.053 7.808 1.245 RESID 248 (K): N 129.804 129.804 119.987 9.817 RESID 248 (K): HA 4.468 4.468 3.995 0.473 RESID 248 (K): C 169.660 169.660 174.662 -5.002 RESID 248 (K): CA 54.318 54.318 57.430 -3.112 RESID 248 (K): CB 33.226 33.226 31.105 2.120 RESID 248 (K): H 8.121 8.121 8.540 -0.419 RESID 249 (I): N 126.783 126.783 119.246 7.537 RESID 249 (I): HA 3.991 3.991 4.381 -0.390 RESID 249 (I): CA 59.083 59.083 57.562 1.522 RESID 249 (I): CB 37.635 37.635 37.097 0.538 RESID 249 (I): H 8.674 8.674 7.984 0.690 RESID 250 (P): HA 4.372 4.372 4.491 -0.119 RESID 250 (P): C 168.996 168.996 177.497 -8.501 RESID 250 (P): CA 62.193 62.193 63.704 -1.511 RESID 250 (P): CB 32.576 32.576 32.884 -0.308 RESID 251 (M): N 117.438 117.438 119.246 -1.808 RESID 251 (M): HA 4.763 4.763 4.821 -0.058 RESID 251 (M): C 171.144 171.144 176.850 -5.706 RESID 251 (M): CA 53.694 53.694 55.123 -1.429 RESID 251 (M): CB 33.330 33.330 30.963 2.367 RESID 251 (M): H 8.299 8.299 8.119 0.180 RESID 252 (V): N 124.530 124.530 123.627 0.903 RESID 252 (V): HA 4.195 4.195 3.625 0.570 RESID 252 (V): C 169.724 169.724 176.376 -6.652 RESID 252 (V): CA 61.806 61.806 65.895 -4.089 RESID 252 (V): CB 34.563 34.563 32.378 2.185 RESID 252 (V): H 8.914 8.914 7.864 1.050 RESID 253 (E): N 126.297 126.297 119.538 6.759 RESID 253 (E): HA 3.767 3.767 4.128 -0.361 RESID 253 (E): C 169.872 169.872 178.672 -8.800 RESID 253 (E): CA 57.355 57.355 58.926 -1.571 RESID 253 (E): CB 27.203 27.203 28.970 -1.767 RESID 253 (E): H 9.482 9.482 8.803 0.679 RESID 254 (R): N 107.598 107.598 117.575 -9.977 RESID 254 (R): HA 3.707 3.707 3.958 -0.251 RESID 254 (R): C 169.235 169.235 177.492 -8.257 RESID 254 (R): CA 58.105 58.105 57.904 0.201 RESID 254 (R): CB 27.337 27.337 29.428 -2.091 RESID 254 (R): H 8.651 8.651 8.398 0.253 RESID 255 (K): N 118.768 118.768 113.065 5.703 RESID 255 (K): HA 4.674 4.674 3.883 0.791 RESID 255 (K): C 169.604 169.604 175.955 -6.351 RESID 255 (K): CA 54.743 54.743 58.490 -3.747 RESID 255 (K): CB 36.392 36.392 31.046 5.346 RESID 255 (K): H 7.718 7.718 7.936 -0.218 RESID 256 (A): N 126.745 126.745 121.978 4.767 RESID 256 (A): HA 4.321 4.321 4.237 0.084 RESID 256 (A): C 173.062 173.062 177.023 -3.961 RESID 256 (A): CA 53.341 53.341 51.616 1.725 RESID 256 (A): CB 18.347 18.347 20.980 -2.633 RESID 256 (A): H 8.762 8.762 7.706 1.056 RESID 257 (L): N 125.939 125.939 119.420 6.519 RESID 257 (L): HA 4.180 4.180 4.569 -0.389 RESID 257 (L): C 169.604 169.604 175.389 -5.785 RESID 257 (L): CA 55.245 55.245 54.402 0.843 RESID 257 (L): CB 43.351 43.351 43.108 0.243 RESID 257 (L): H 8.397 8.397 8.089 0.308 RESID 258 (D): N 126.703 126.703 124.214 2.489 RESID 258 (D): HA 4.755 4.755 4.922 -0.167 RESID 258 (D): C 169.936 169.936 175.903 -5.967 RESID 258 (D): CA 52.370 52.370 53.729 -1.359 RESID 258 (D): CB 39.456 39.456 42.353 -2.897 RESID 258 (D): H 8.766 8.766 8.545 0.221 RESID 259 (L): N 125.336 125.336 125.046 0.290 RESID 259 (L): HA 3.981 3.981 4.313 -0.332 RESID 259 (L): C 172.352 172.352 177.838 -5.486 RESID 259 (L): CA 57.778 57.778 57.830 -0.052 RESID 259 (L): CB 43.209 43.209 41.822 1.387 RESID 259 (L): H 8.116 8.116 8.557 -0.441 RESID 260 (Y): N 117.813 117.813 120.135 -2.322 RESID 260 (Y): HA 3.682 3.682 4.246 -0.564 RESID 260 (Y): C 171.089 171.089 177.715 -6.626 RESID 260 (Y): CA 61.747 61.747 62.541 -0.794 RESID 260 (Y): CB 38.406 38.406 38.254 0.152 RESID 260 (Y): H 8.477 8.477 8.097 0.380 RESID 261 (T): N 118.866 118.866 113.690 5.176 RESID 261 (T): HA 3.827 3.827 3.920 -0.093 RESID 261 (T): C 169.604 169.604 176.708 -7.104 RESID 261 (T): CA 67.637 67.637 65.110 2.527 RESID 261 (T): CB 67.215 67.215 68.663 -1.448 RESID 261 (T): H 7.916 7.916 8.070 -0.154 RESID 262 (L): N 120.913 120.913 122.265 -1.352 RESID 262 (L): HA 4.379 4.379 4.119 0.260 RESID 262 (L): C 171.467 171.467 178.412 -6.945 RESID 262 (L): CA 58.716 58.716 57.616 1.100 RESID 262 (L): CB 42.050 42.050 41.182 0.868 RESID 262 (L): H 8.140 8.140 7.793 0.347 RESID 263 (H): N 116.373 116.373 119.309 -2.936 RESID 263 (H): HA 4.489 4.489 4.631 -0.142 RESID 263 (H): C 171.098 171.098 177.711 -6.613 RESID 263 (H): CA 60.910 60.910 59.933 0.977 RESID 263 (H): CB 30.350 30.350 30.089 0.261 RESID 263 (H): H 8.079 8.079 8.590 -0.511 RESID 264 (R): N 119.190 119.190 119.531 -0.341 RESID 264 (R): HA 3.564 3.564 4.053 -0.489 RESID 264 (R): C 173.763 173.763 178.725 -4.962 RESID 264 (R): CA 59.263 59.263 58.163 1.100 RESID 264 (R): CB 29.798 29.798 29.169 0.629 RESID 264 (R): H 8.242 8.242 7.653 0.589 RESID 265 (I): N 119.519 119.519 121.031 -1.512 RESID 265 (I): HA 3.510 3.510 3.625 -0.115 RESID 265 (I): C 172.260 172.260 177.824 -5.564 RESID 265 (I): CA 64.922 64.922 65.504 -0.582 RESID 265 (I): CB 37.464 37.464 37.741 -0.277 RESID 265 (I): H 8.680 8.680 7.875 0.805 RESID 266 (V): N 119.176 119.176 118.747 0.429 RESID 266 (V): HA 3.055 3.055 3.259 -0.204 RESID 266 (V): C 173.616 173.616 178.164 -4.548 RESID 266 (V): CA 66.994 66.994 66.672 0.322 RESID 266 (V): CB 30.737 30.737 30.901 -0.164 RESID 266 (V): H 8.173 8.173 7.913 0.260 RESID 267 (Q): N 118.481 118.481 118.795 -0.314 RESID 267 (Q): HA 3.680 3.680 3.944 -0.264 RESID 267 (Q): C 171.080 171.080 178.048 -6.968 RESID 267 (Q): CA 59.044 59.044 58.460 0.584 RESID 267 (Q): CB 27.370 27.370 28.274 -0.904 RESID 267 (Q): H 8.205 8.205 7.570 0.635 RESID 268 (E): N 122.392 122.392 117.222 5.170 RESID 268 (E): HA 3.915 3.915 4.065 -0.150 RESID 268 (E): C 173.145 173.145 178.193 -5.048 RESID 268 (E): CA 59.541 59.541 57.882 1.659 RESID 268 (E): CB 29.541 29.541 29.507 0.034 RESID 268 (E): H 8.096 8.096 7.846 0.250 RESID 269 (E): N 116.107 116.107 116.666 -0.559 RESID 269 (E): HA 4.172 4.172 4.211 -0.039 RESID 269 (E): C 170.075 170.075 176.756 -6.681 RESID 269 (E): CA 55.508 55.508 57.037 -1.529 RESID 269 (E): CB 28.751 28.751 30.567 -1.816 RESID 269 (E): H 7.553 7.553 7.913 -0.360 RESID 270 (G): N 104.662 104.662 103.869 0.793 RESID 270 (G): C 169.549 169.549 173.224 -3.675 RESID 270 (G): CA 44.657 44.657 44.627 0.030 RESID 270 (G): H 7.465 7.465 7.611 -0.146 RESID 271 (G): N 109.997 109.997 107.030 2.967 RESID 271 (G): C 168.682 168.682 175.273 -6.591 RESID 271 (G): CA 43.366 43.366 44.608 -1.242 RESID 271 (G): H 8.552 8.552 7.572 0.980 RESID 272 (M): N 122.785 122.785 119.070 3.715 RESID 272 (M): HA 3.193 3.193 3.903 -0.710 RESID 272 (M): C 171.430 171.430 177.588 -6.158 RESID 272 (M): CA 60.454 60.454 59.536 0.918 RESID 272 (M): CB 33.272 33.272 32.624 0.648 RESID 272 (M): H 9.315 9.315 8.607 0.708 RESID 273 (E): N 117.923 117.923 119.187 -1.264 RESID 273 (E): HA 3.996 3.996 4.154 -0.158 RESID 273 (E): C 173.920 173.920 179.633 -5.713 RESID 273 (E): CA 60.317 60.317 59.515 0.802 RESID 273 (E): CB 28.529 28.529 29.224 -0.696 RESID 273 (E): H 8.965 8.965 8.519 0.446 RESID 274 (Q): N 120.947 120.947 118.448 2.499 RESID 274 (Q): HA 3.715 3.715 4.138 -0.423 RESID 274 (Q): C 172.048 172.048 178.267 -6.219 RESID 274 (Q): CA 58.606 58.606 58.575 0.031 RESID 274 (Q): CB 28.441 28.441 27.949 0.492 RESID 274 (Q): H 8.502 8.502 8.437 0.065 RESID 275 (T): N 116.860 116.860 115.908 0.952 RESID 275 (T): HA 3.426 3.426 3.926 -0.500 RESID 275 (T): C 171.172 171.172 176.203 -5.031 RESID 275 (T): CA 67.372 67.372 66.594 0.778 RESID 275 (T): CB 66.884 66.884 67.722 -0.838 RESID 275 (T): H 7.837 7.837 8.224 -0.387 RESID 276 (T): N 118.811 118.811 117.643 1.168 RESID 276 (T): HA 4.239 4.239 4.500 -0.261 RESID 276 (T): C 172.362 172.362 175.659 -3.297 RESID 276 (T): CA 66.534 66.534 66.629 -0.095 RESID 276 (T): CB 68.755 68.755 68.918 -0.163 RESID 276 (T): H 8.300 8.300 7.865 0.435 RESID 277 (K): N 125.636 125.636 120.552 5.084 RESID 277 (K): HA 3.974 3.974 4.134 -0.160 RESID 277 (K): C 172.352 172.352 177.881 -5.529 RESID 277 (K): CA 60.096 60.096 58.664 1.431 RESID 277 (K): CB 32.613 32.613 32.715 -0.102 RESID 277 (K): H 8.894 8.894 7.455 1.439 RESID 278 (D): N 115.675 115.675 116.917 -1.242 RESID 278 (D): HA 4.726 4.726 4.587 0.139 RESID 278 (D): C 169.060 169.060 175.560 -6.500 RESID 278 (D): CA 54.301 54.301 55.719 -1.418 RESID 278 (D): CB 40.229 40.229 41.044 -0.815 RESID 278 (D): H 8.205 8.205 8.058 0.147 RESID 279 (R): N 117.481 117.481 114.439 3.042 RESID 279 (R): HA 4.261 4.261 4.062 0.199 RESID 279 (R): C 171.937 171.937 176.208 -4.271 RESID 279 (R): CA 57.171 57.171 57.282 -0.111 RESID 279 (R): CB 26.583 26.583 27.147 -0.564 RESID 279 (R): H 7.860 7.860 7.759 0.101 RESID 280 (K): N 114.580 114.580 117.796 -3.216 RESID 280 (K): HA 4.763 4.763 4.296 0.467 RESID 280 (K): C 171.522 171.522 177.132 -5.610 RESID 280 (K): CA 55.736 55.736 56.729 -0.993 RESID 280 (K): CB 33.772 33.772 31.598 2.174 RESID 280 (K): H 8.639 8.639 7.542 1.097 RESID 281 (W): N 121.950 121.950 120.440 1.510 RESID 281 (W): HA 3.907 3.907 4.212 -0.305 RESID 281 (W): C 172.813 172.813 177.597 -4.784 RESID 281 (W): CA 62.138 62.138 60.422 1.716 RESID 281 (W): CB 27.205 27.205 28.775 -1.570 RESID 281 (W): H 8.054 8.054 8.255 -0.201 RESID 282 (A): N 121.291 121.291 121.216 0.075 RESID 282 (A): HA 4.254 4.254 4.040 0.214 RESID 282 (A): C 174.169 174.169 179.461 -5.292 RESID 282 (A): CA 55.165 55.165 54.671 0.494 RESID 282 (A): CB 17.947 17.947 18.275 -0.328 RESID 282 (A): H 8.646 8.646 8.318 0.328 RESID 283 (K): N 121.568 121.568 118.723 2.845 RESID 283 (K): HA 4.069 4.069 4.098 -0.029 RESID 283 (K): C 173.588 173.588 178.643 -5.055 RESID 283 (K): CA 59.157 59.157 58.833 0.324 RESID 283 (K): CB 32.282 32.282 32.498 -0.216 RESID 283 (K): H 7.377 7.377 7.552 -0.175 RESID 284 (V): N 120.437 120.437 119.060 1.377 RESID 284 (V): HA 3.243 3.243 3.629 -0.386 RESID 284 (V): C 171.818 171.818 177.878 -6.060 RESID 284 (V): CA 67.104 67.104 65.658 1.446 RESID 284 (V): CB 31.233 31.233 30.965 0.268 RESID 284 (V): H 7.910 7.910 7.787 0.123 RESID 285 (A): N 119.442 119.442 121.495 -2.053 RESID 285 (A): HA 4.025 4.025 3.659 0.366 RESID 285 (A): C 173.726 173.726 179.256 -5.530 RESID 285 (A): CA 55.736 55.736 54.969 0.767 RESID 285 (A): CB 18.458 18.458 18.323 0.135 RESID 285 (A): H 8.114 8.114 7.611 0.503 RESID 286 (N): N 117.215 117.215 116.481 0.734 RESID 286 (N): HA 4.578 4.578 4.549 0.029 RESID 286 (N): C 174.575 174.575 178.168 -3.593 RESID 286 (N): CA 56.729 56.729 56.161 0.568 RESID 286 (N): CB 39.401 39.401 38.368 1.033 RESID 286 (N): H 8.245 8.245 7.803 0.442 RESID 287 (R): N 121.814 121.814 119.826 1.988 RESID 287 (R): HA 4.066 4.066 4.160 -0.094 RESID 287 (R): C 172.528 172.528 177.307 -4.779 RESID 287 (R): CA 59.916 59.916 58.316 1.600 RESID 287 (R): CB 30.180 30.180 29.726 0.455 RESID 287 (R): H 8.750 8.750 7.721 1.029 RESID 288 (M): N 117.248 117.248 117.729 -0.481 RESID 288 (M): HA 4.176 4.176 4.756 -0.580 RESID 288 (M): C 168.313 168.313 174.652 -6.339 RESID 288 (M): CA 56.453 56.453 53.880 2.573 RESID 288 (M): CB 33.441 33.441 32.216 1.225 RESID 288 (M): H 7.774 7.774 7.814 -0.040 RESID 289 (Q): N 110.683 110.683 115.772 -5.089 RESID 289 (Q): HA 3.892 3.892 3.927 -0.035 RESID 289 (Q): C 170.075 170.075 175.141 -5.066 RESID 289 (Q): CA 57.138 57.138 56.671 0.467 RESID 289 (Q): CB 25.218 25.218 25.947 -0.729 RESID 289 (Q): H 7.901 7.901 7.598 0.303 RESID 290 (Y): N 118.584 118.584 120.580 -1.996 RESID 290 (Y): HA 4.894 4.894 4.528 0.366 RESID 290 (Y): CA 56.910 56.910 57.238 -0.328 RESID 290 (Y): CB 37.918 37.918 38.317 -0.399 RESID 290 (Y): H 7.913 7.913 8.245 -0.332 RESID 291 (P): HA 4.510 4.510 4.430 0.080 RESID 291 (P): C 171.615 171.615 175.959 -4.344 RESID 291 (P): CA 63.043 63.043 63.374 -0.331 RESID 291 (P): CB 32.131 32.131 31.319 0.812 RESID 292 (S): N 117.068 117.068 119.960 -2.892 RESID 292 (S): HA 4.740 4.740 4.368 0.372 RESID 292 (S): CA 58.109 58.109 58.890 -0.781 RESID 292 (S): CB 62.617 62.617 62.964 -0.347 RESID 292 (S): H 8.594 8.594 8.441 0.153 RESID 294 (K): HA 4.224 4.224 4.113 0.111 RESID 294 (K): C 172.565 172.565 178.407 -5.842 RESID 294 (K): CA 58.109 58.109 58.738 -0.629 RESID 294 (K): CB 32.392 32.392 32.380 0.012 RESID 295 (S): N 113.901 113.901 114.918 -1.017 RESID 295 (S): HA 3.892 3.892 4.218 -0.326 RESID 295 (S): C 175.027 175.027 176.982 -1.955 RESID 295 (S): CA 59.599 59.599 61.134 -1.535 RESID 295 (S): CB 62.579 62.579 62.645 -0.066 RESID 295 (S): H 8.223 8.223 7.758 0.465 RESID 296 (V): N 122.443 122.443 123.261 -0.818 RESID 296 (V): HA 3.760 3.760 3.733 0.027 RESID 296 (V): C 172.288 172.288 178.148 -5.860 RESID 296 (V): CA 65.247 65.247 65.591 -0.343 RESID 296 (V): CB 31.564 31.564 31.481 0.083 RESID 296 (V): H 8.093 8.093 7.879 0.214 RESID 297 (G): N 109.331 109.331 106.443 2.888 RESID 297 (G): C 168.811 168.811 175.317 -6.506 RESID 297 (G): CA 48.286 48.286 47.185 1.101 RESID 297 (G): H 8.725 8.725 8.127 0.598 RESID 298 (A): N 121.568 121.568 124.239 -2.671 RESID 298 (A): HA 3.856 3.856 4.059 -0.203 RESID 298 (A): C 175.091 175.091 179.493 -4.402 RESID 298 (A): CA 54.687 54.687 54.721 -0.034 RESID 298 (A): CB 18.016 18.016 18.291 -0.275 RESID 298 (A): H 7.739 7.739 8.019 -0.280 RESID 299 (T): N 118.554 118.554 117.044 1.510 RESID 299 (T): HA 3.750 3.750 3.900 -0.150 RESID 299 (T): C 169.743 169.743 176.752 -7.009 RESID 299 (T): CA 66.001 66.001 66.980 -0.979 RESID 299 (T): CB 68.374 68.374 68.656 -0.282 RESID 299 (T): H 7.697 7.697 7.747 -0.050 RESID 300 (L): N 120.264 120.264 121.143 -0.879 RESID 300 (L): HA 3.900 3.900 3.992 -0.092 RESID 300 (L): C 171.854 171.854 178.326 -6.472 RESID 300 (L): CA 58.385 58.385 57.794 0.591 RESID 300 (L): CB 41.183 41.183 41.398 -0.215 RESID 300 (L): H 8.235 8.235 7.744 0.491 RESID 301 (K): N 120.637 120.637 119.576 1.061 RESID 301 (K): HA 1.850 1.850 2.359 -0.509 RESID 301 (K): C 171.753 171.753 178.458 -6.705 RESID 301 (K): CA 58.495 58.495 58.793 -0.298 RESID 301 (K): CB 32.464 32.464 31.498 0.966 RESID 301 (K): H 7.562 7.562 7.663 -0.101 RESID 302 (A): N 118.934 118.934 120.565 -1.631 RESID 302 (A): HA 4.040 4.040 3.871 0.169 RESID 302 (A): C 175.691 175.691 178.841 -3.150 RESID 302 (A): CA 54.687 54.687 55.216 -0.529 RESID 302 (A): CB 17.685 17.685 18.291 -0.606 RESID 302 (A): H 7.042 7.042 7.911 -0.869 RESID 303 (H): N 115.831 115.831 119.000 -3.169 RESID 303 (H): HA 4.748 4.748 4.096 0.652 RESID 303 (H): C 172.906 172.906 177.412 -4.506 RESID 303 (H): CA 58.716 58.716 59.985 -1.269 RESID 303 (H): CB 31.078 31.078 29.899 1.179 RESID 303 (H): H 7.970 7.970 7.852 0.118 RESID 304 (Y): N 122.513 122.513 118.024 4.489 RESID 304 (Y): HA 3.789 3.789 4.148 -0.359 RESID 304 (Y): C 174.372 174.372 177.998 -3.626 RESID 304 (Y): CA 63.020 63.020 61.889 1.131 RESID 304 (Y): CB 39.897 39.897 38.552 1.345 RESID 304 (Y): H 9.226 9.226 8.014 1.212 RESID 305 (E): N 119.209 119.209 119.889 -0.680 RESID 305 (E): HA 4.055 4.055 3.760 0.295 RESID 305 (E): C 172.435 172.435 179.311 -6.876 RESID 305 (E): CA 59.875 59.875 59.446 0.429 RESID 305 (E): CB 30.225 30.225 29.317 0.908 RESID 305 (E): H 8.955 8.955 8.158 0.797 RESID 306 (R): N 115.344 115.344 117.339 -1.995 RESID 306 (R): HA 4.353 4.353 4.268 0.085 RESID 306 (R): C 172.076 172.076 178.157 -6.081 RESID 306 (R): CA 58.661 58.661 58.861 -0.200 RESID 306 (R): CB 31.951 31.951 29.815 2.136 RESID 306 (R): H 7.963 7.963 8.034 -0.071 RESID 307 (I): N 113.560 113.560 117.742 -4.182 RESID 307 (I): HA 4.272 4.272 4.277 -0.005 RESID 307 (I): C 171.301 171.301 176.909 -5.608 RESID 307 (I): CA 64.037 64.037 63.121 0.916 RESID 307 (I): CB 40.427 40.427 38.665 1.762 RESID 307 (I): H 8.483 8.483 7.206 1.277 RESID 308 (L): N 116.991 116.991 120.549 -3.558 RESID 308 (L): HA 4.615 4.615 4.249 0.366 RESID 308 (L): C 173.053 173.053 178.441 -5.388 RESID 308 (L): CA 56.453 56.453 57.317 -0.864 RESID 308 (L): CB 43.376 43.376 42.682 0.694 RESID 308 (L): H 7.531 7.531 8.051 -0.520 RESID 309 (H): N 120.003 120.003 117.382 2.621 RESID 309 (H): HA 4.895 4.895 5.003 -0.108 RESID 309 (H): CA 61.036 61.036 58.237 2.799 RESID 309 (H): CB 28.143 28.143 27.687 0.456 RESID 309 (H): H 8.995 8.995 7.742 1.252 RESID 310 (P): HA 4.025 4.025 4.476 -0.451 RESID 310 (P): C 173.856 173.856 177.406 -3.550 RESID 310 (P): CA 59.146 59.146 64.518 -5.372 RESID 310 (P): CB 31.957 31.957 31.991 -0.034 RESID 311 (F): N 119.891 119.891 119.928 -0.037 RESID 311 (F): HA 2.744 2.744 4.007 -1.263 RESID 311 (F): C 171.117 171.117 175.932 -4.815 RESID 311 (F): CA 59.448 59.448 57.606 1.842 RESID 311 (F): CB 38.849 38.849 39.774 -0.925 RESID 311 (F): H 7.967 7.967 7.705 0.262 RESID 312 (E): N 122.354 122.354 120.091 2.263 RESID 312 (E): HA 3.739 3.739 4.177 -0.438 RESID 312 (E): C 173.588 173.588 177.794 -4.206 RESID 312 (E): CA 58.882 58.882 58.163 0.719 RESID 312 (E): CB 28.936 28.936 28.489 0.447 RESID 312 (E): H 8.248 8.248 8.451 -0.203 RESID 313 (V): N 119.330 119.330 120.311 -0.981 RESID 313 (V): HA 3.575 3.575 3.588 -0.013 RESID 313 (V): C 173.007 173.007 177.613 -4.606 RESID 313 (V): CA 65.614 65.614 65.596 0.018 RESID 313 (V): CB 31.895 31.895 31.443 0.452 RESID 313 (V): H 7.916 7.916 7.495 0.421 RESID 314 (Y): N 120.958 120.958 119.200 1.758 RESID 314 (Y): HA 4.179 4.179 4.108 0.071 RESID 314 (Y): C 172.122 172.122 176.676 -4.554 RESID 314 (Y): CA 60.744 60.744 61.003 -0.259 RESID 314 (Y): CB 39.361 39.361 38.910 0.451 RESID 314 (Y): H 7.397 7.397 7.484 -0.087 RESID 315 (T): N 110.904 110.904 112.078 -1.174 RESID 315 (T): HA 3.715 3.715 4.143 -0.428 RESID 315 (T): C 170.111 170.111 176.391 -6.280 RESID 315 (T): CA 63.885 63.885 64.097 -0.211 RESID 315 (T): CB 69.201 69.201 67.932 1.269 RESID 315 (T): H 7.851 7.851 7.547 0.304 RESID 316 (S): N 116.462 116.462 118.422 -1.960 RESID 316 (S): HA 4.261 4.261 4.178 0.083 RESID 316 (S): C 169.678 169.678 176.509 -6.831 RESID 316 (S): CA 59.971 59.971 61.113 -1.142 RESID 316 (S): CB 63.498 63.498 62.998 0.500 RESID 316 (S): H 7.668 7.668 7.812 -0.144 RESID 317 (G): N 109.331 109.331 108.566 0.765 RESID 317 (G): C 168.452 168.452 175.207 -6.755 RESID 317 (G): CA 45.471 45.471 45.524 -0.053 RESID 317 (G): H 7.915 7.915 7.910 0.005 RESID 318 (K): N 120.383 120.383 122.104 -1.721 RESID 318 (K): HA 4.313 4.313 4.445 -0.132 RESID 318 (K): C 170.333 170.333 175.132 -4.799 RESID 318 (K): CA 56.053 56.053 54.149 1.904 RESID 318 (K): CB 33.275 33.275 31.092 2.183 RESID 318 (K): H 7.667 7.667 7.691 -0.024 RESID 319 (V): N 121.568 121.568 123.886 -2.318 RESID 319 (V): HA 4.077 4.077 4.107 -0.030 RESID 319 (V): C 169.632 169.632 174.784 -5.152 RESID 319 (V): CA 62.560 62.560 61.859 0.701 RESID 319 (V): CB 32.889 32.889 31.144 1.745 RESID 319 (V): H 8.065 8.065 8.134 -0.069 N HA C CA CB H RESID 216 (V): 1.536 0.166 -5.848 -0.512 0.728 -0.047 RESID 217 (Q): -3.332 -0.010 -5.150 -0.496 0.288 -0.476 RESID 218 (R): 4.772 -0.187 -3.527 2.103 -1.373 0.479 RESID 219 (L): -0.325 -0.132 -3.256 1.365 0.655 -0.167 RESID 220 (N): -2.920 -0.166 -3.752 0.720 -1.999 0.712 RESID 221 (E): 0.765 -0.261 -4.238 1.531 -0.384 -0.351 RESID 222 (L): 0.152 -0.264 -2.817 2.046 -0.291 0.334 RESID 223 (E): 0.955 0.078 -2.255 1.646 0.319 0.068 RESID 224 (A): -2.216 -0.317 -2.688 2.838 -1.416 0.229 RESID 225 (K): -4.386 0.100 -4.057 -0.206 -0.524 -0.254 RESID 226 (T): 3.635 -0.519 -4.965 4.753 0.152 0.021 RESID 227 (R): -4.582 0.017 -4.959 -0.923 -0.076 -0.545 RESID 228 (V): -0.690 -0.065 -4.776 0.546 0.652 -0.369 RESID 229 (K): 2.893 -0.612 -6.833 0.769 0.714 -0.405 RESID 230 (L): -1.063 -0.108 -3.932 0.995 1.058 -0.133 RESID 231 (N): -0.172 -0.217 -5.756 0.359 0.086 0.741 RESID 232 (F): 0.160 0.024 -6.049 0.729 0.785 0.272 RESID 233 (L): 0.496 0.424 -6.777 0.493 1.277 0.982 RESID 234 (D): -0.170 0.069 -5.726 0.008 0.907 0.589 RESID 235 (Q): -1.051 -0.034 -5.328 0.576 -0.213 0.214 RESID 236 (I): 1.273 -0.317 -4.875 1.719 -0.657 0.733 RESID 237 (A): 1.411 0.182 -3.679 0.963 -0.057 0.413 RESID 238 (K): 1.186 -0.044 -4.272 0.931 0.097 0.679 RESID 239 (F): 2.054 -0.357 -4.625 1.114 -0.579 0.559 RESID 240 (W): 1.316 -0.664 -3.826 3.278 -1.293 0.363 RESID 241 (E): 0.191 0.196 -1.645 -0.194 0.032 0.340 RESID 242 (L): 4.577 -0.268 -5.026 1.709 0.449 -0.070 RESID 243 (Q): -3.621 -0.227 -6.398 -1.077 -1.177 -0.263 RESID 244 (G): -2.215 ----- -5.540 0.086 ----- -0.291 RESID 245 (S): 0.019 0.311 -7.369 -1.422 0.531 -0.185 RESID 246 (S): -5.769 0.028 -5.934 -0.373 1.960 -0.113 RESID 247 (L): -1.218 -0.275 -7.699 1.521 -0.263 1.245 RESID 248 (K): 9.817 0.473 -5.002 -3.112 2.120 -0.419 RESID 249 (I): 7.537 -0.390 ----- 1.522 0.538 0.690 RESID 250 (P): ----- -0.119 -8.501 -1.511 -0.308 ----- RESID 251 (M): -1.808 -0.058 -5.706 -1.429 2.367 0.180 RESID 252 (V): 0.903 0.570 -6.652 -4.089 2.185 1.050 RESID 253 (E): 6.759 -0.361 -8.800 -1.571 -1.767 0.679 RESID 254 (R): -9.977 -0.251 -8.257 0.201 -2.091 0.253 RESID 255 (K): 5.703 0.791 -6.351 -3.747 5.346 -0.218 RESID 256 (A): 4.767 0.084 -3.961 1.725 -2.633 1.056 RESID 257 (L): 6.519 -0.389 -5.785 0.843 0.243 0.308 RESID 258 (D): 2.489 -0.167 -5.967 -1.359 -2.897 0.221 RESID 259 (L): 0.290 -0.332 -5.486 -0.052 1.387 -0.441 RESID 260 (Y): -2.322 -0.564 -6.626 -0.794 0.152 0.380 RESID 261 (T): 5.176 -0.093 -7.104 2.527 -1.448 -0.154 RESID 262 (L): -1.352 0.260 -6.945 1.100 0.868 0.347 RESID 263 (H): -2.936 -0.142 -6.613 0.977 0.261 -0.511 RESID 264 (R): -0.341 -0.489 -4.962 1.100 0.629 0.589 RESID 265 (I): -1.512 -0.115 -5.564 -0.582 -0.277 0.805 RESID 266 (V): 0.429 -0.204 -4.548 0.322 -0.164 0.260 RESID 267 (Q): -0.314 -0.264 -6.968 0.584 -0.904 0.635 RESID 268 (E): 5.170 -0.150 -5.048 1.659 0.034 0.250 RESID 269 (E): -0.559 -0.039 -6.681 -1.529 -1.816 -0.360 RESID 270 (G): 0.793 ----- -3.675 0.030 ----- -0.146 RESID 271 (G): 2.967 ----- -6.591 -1.242 ----- 0.980 RESID 272 (M): 3.715 -0.710 -6.158 0.918 0.648 0.708 RESID 273 (E): -1.264 -0.158 -5.713 0.802 -0.696 0.446 RESID 274 (Q): 2.499 -0.423 -6.219 0.031 0.492 0.065 RESID 275 (T): 0.952 -0.500 -5.031 0.778 -0.838 -0.387 RESID 276 (T): 1.168 -0.261 -3.297 -0.095 -0.163 0.435 RESID 277 (K): 5.084 -0.160 -5.529 1.431 -0.102 1.439 RESID 278 (D): -1.242 0.139 -6.500 -1.418 -0.815 0.147 RESID 279 (R): 3.042 0.199 -4.271 -0.111 -0.564 0.101 RESID 280 (K): -3.216 0.467 -5.610 -0.993 2.174 1.097 RESID 281 (W): 1.510 -0.305 -4.784 1.716 -1.570 -0.201 RESID 282 (A): 0.075 0.214 -5.292 0.494 -0.328 0.328 RESID 283 (K): 2.845 -0.029 -5.055 0.324 -0.216 -0.175 RESID 284 (V): 1.377 -0.386 -6.060 1.446 0.268 0.123 RESID 285 (A): -2.053 0.366 -5.530 0.767 0.135 0.503 RESID 286 (N): 0.734 0.029 -3.593 0.568 1.033 0.442 RESID 287 (R): 1.988 -0.094 -4.779 1.600 0.455 1.029 RESID 288 (M): -0.481 -0.580 -6.339 2.573 1.225 -0.040 RESID 289 (Q): -5.089 -0.035 -5.066 0.467 -0.729 0.303 RESID 290 (Y): -1.996 0.366 ----- -0.328 -0.399 -0.332 RESID 291 (P): ----- 0.080 -4.344 -0.331 0.812 ----- RESID 292 (S): -2.892 0.372 ----- -0.781 -0.347 0.153 RESID 294 (K): ----- 0.111 -5.842 -0.629 0.012 ----- RESID 295 (S): -1.017 -0.326 -1.955 -1.535 -0.066 0.465 RESID 296 (V): -0.818 0.027 -5.860 -0.343 0.083 0.214 RESID 297 (G): 2.888 ----- -6.506 1.101 ----- 0.598 RESID 298 (A): -2.671 -0.203 -4.402 -0.034 -0.275 -0.280 RESID 299 (T): 1.510 -0.150 -7.009 -0.979 -0.282 -0.050 RESID 300 (L): -0.879 -0.092 -6.472 0.591 -0.215 0.491 RESID 301 (K): 1.061 -0.509 -6.705 -0.298 0.966 -0.101 RESID 302 (A): -1.631 0.169 -3.150 -0.529 -0.606 -0.869 RESID 303 (H): -3.169 0.652 -4.506 -1.269 1.179 0.118 RESID 304 (Y): 4.489 -0.359 -3.626 1.131 1.345 1.212 RESID 305 (E): -0.680 0.295 -6.876 0.429 0.908 0.797 RESID 306 (R): -1.995 0.085 -6.081 -0.200 2.136 -0.071 RESID 307 (I): -4.182 -0.005 -5.608 0.916 1.762 1.277 RESID 308 (L): -3.558 0.366 -5.388 -0.864 0.694 -0.520 RESID 309 (H): 2.621 -0.108 ----- 2.799 0.456 1.252 RESID 310 (P): ----- -0.451 -3.550 -5.372 -0.034 ----- RESID 311 (F): -0.037 -1.263 -4.815 1.842 -0.925 0.262 RESID 312 (E): 2.263 -0.438 -4.206 0.719 0.447 -0.203 RESID 313 (V): -0.981 -0.013 -4.606 0.018 0.452 0.421 RESID 314 (Y): 1.758 0.071 -4.554 -0.259 0.451 -0.087 RESID 315 (T): -1.174 -0.428 -6.280 -0.211 1.269 0.304 RESID 316 (S): -1.960 0.083 -6.831 -1.142 0.500 -0.144 RESID 317 (G): 0.765 ----- -6.755 -0.053 ----- 0.005 RESID 318 (K): -1.721 -0.132 -4.799 1.904 2.183 -0.024 RESID 319 (V): -2.318 -0.030 -5.152 0.701 1.745 -0.069 DATA CS_STAT_INFO N RMS: 3.066 ppm Count: 100 Average Difference: -0.285 +/- 3.069 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 109 Average Difference: 0.062 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 5.483 ppm Count: 100 Average Difference: 5.309 +/- 1.379 ppm DATA CS_STAT_INFO CA RMS: 1.486 ppm Count: 104 Average Difference: -0.266 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 99 Average Difference: -0.194 +/- 1.197 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 100 Average Difference: -0.229 +/- 0.484 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 121.459 0.186 RESID 215 (R): HA 4.317 4.317 3.880 0.437 RESID 215 (R): C 171.071 171.071 175.727 -4.656 RESID 215 (R): CA 56.297 56.297 56.621 -0.324 RESID 215 (R): CB 30.757 30.757 29.057 1.700 RESID 215 (R): H 8.454 8.454 8.654 -0.200 RESID 216 (V): N 122.062 122.062 117.244 4.818 RESID 216 (V): HA 4.077 4.077 3.805 0.272 RESID 216 (V): C 170.453 170.453 176.075 -5.622 RESID 216 (V): CA 62.586 62.586 64.045 -1.459 RESID 216 (V): CB 32.944 32.944 31.911 1.033 RESID 216 (V): H 8.260 8.260 7.884 0.376 RESID 217 (Q): N 124.542 124.542 120.378 4.164 RESID 217 (Q): HA 4.313 4.313 4.214 0.099 RESID 217 (Q): C 170.333 170.333 174.825 -4.492 RESID 217 (Q): CA 55.957 55.957 56.269 -0.312 RESID 217 (Q): CB 29.771 29.771 27.820 1.951 RESID 217 (Q): H 8.472 8.472 8.144 0.328 RESID 218 (R): N 122.742 122.742 121.161 1.581 RESID 218 (R): HA 4.320 4.320 3.907 0.413 RESID 218 (R): C 170.932 170.932 174.149 -3.217 RESID 218 (R): CA 56.180 56.180 56.437 -0.257 RESID 218 (R): CB 30.737 30.737 29.310 1.427 RESID 218 (R): H 8.433 8.433 8.527 -0.094 RESID 219 (L): N 123.164 123.164 122.255 0.909 RESID 219 (L): HA 4.299 4.299 4.306 -0.007 RESID 219 (L): C 171.956 171.956 178.169 -6.213 RESID 219 (L): CA 56.018 56.018 54.689 1.329 RESID 219 (L): CB 42.167 42.167 42.111 0.056 RESID 219 (L): H 8.339 8.339 8.161 0.178 RESID 220 (N): N 119.025 119.025 120.619 -1.594 RESID 220 (N): HA 4.623 4.623 4.536 0.087 RESID 220 (N): C 170.314 170.314 174.758 -4.444 RESID 220 (N): CA 53.804 53.804 53.484 0.320 RESID 220 (N): CB 38.545 38.545 38.931 -0.387 RESID 220 (N): H 8.541 8.541 8.421 0.120 RESID 221 (E): N 121.112 121.112 122.889 -1.777 RESID 221 (E): HA 4.176 4.176 4.091 0.085 RESID 221 (E): C 171.882 171.882 176.869 -4.987 RESID 221 (E): CA 58.212 58.212 57.736 0.476 RESID 221 (E): CB 29.971 29.971 29.759 0.212 RESID 221 (E): H 8.380 8.380 8.413 -0.033 RESID 222 (L): N 121.204 121.204 120.688 0.516 RESID 222 (L): HA 4.224 4.224 4.341 -0.117 RESID 222 (L): C 173.228 173.228 178.390 -5.162 RESID 222 (L): CA 56.860 56.860 56.242 0.618 RESID 222 (L): CB 42.070 42.070 42.399 -0.329 RESID 222 (L): H 8.114 8.114 8.179 -0.065 RESID 223 (E): N 121.068 121.068 117.102 3.966 RESID 223 (E): HA 4.164 4.164 4.262 -0.098 RESID 223 (E): C 172.352 172.352 175.899 -3.547 RESID 223 (E): CA 58.261 58.261 56.512 1.749 RESID 223 (E): CB 29.909 29.909 31.160 -1.251 RESID 223 (E): H 8.301 8.301 8.467 -0.166 RESID 224 (A): N 123.492 123.492 121.252 2.240 RESID 224 (A): HA 4.136 4.136 4.016 0.120 RESID 224 (A): C 173.892 173.892 176.961 -3.069 RESID 224 (A): CA 54.749 54.749 52.532 2.217 RESID 224 (A): CB 18.823 18.823 17.290 1.533 RESID 224 (A): H 8.276 8.276 8.253 0.023 RESID 225 (K): N 117.881 117.881 116.527 1.354 RESID 225 (K): HA 4.151 4.151 4.110 0.041 RESID 225 (K): C 172.906 172.906 177.081 -4.175 RESID 225 (K): CA 58.330 58.330 57.425 0.905 RESID 225 (K): CB 32.392 32.392 31.959 0.433 RESID 225 (K): H 8.203 8.203 8.197 0.006 RESID 226 (T): N 115.404 115.404 113.276 2.128 RESID 226 (T): HA 4.003 4.003 4.388 -0.385 RESID 226 (T): C 169.899 169.899 174.611 -4.712 RESID 226 (T): CA 65.118 65.118 60.829 4.289 RESID 226 (T): CB 69.153 69.153 67.339 1.814 RESID 226 (T): H 7.959 7.959 8.044 -0.085 RESID 227 (R): N 121.500 121.500 123.318 -1.818 RESID 227 (R): HA 4.033 4.033 3.981 0.052 RESID 227 (R): C 172.371 172.371 177.482 -5.111 RESID 227 (R): CA 58.826 58.826 59.646 -0.820 RESID 227 (R): CB 29.964 29.964 29.948 0.016 RESID 227 (R): H 8.145 8.145 7.861 0.284 RESID 228 (V): N 118.424 118.424 118.357 0.067 RESID 228 (V): HA 3.789 3.789 3.425 0.364 RESID 228 (V): C 172.675 172.675 177.071 -4.396 RESID 228 (V): CA 65.835 65.835 64.931 0.904 RESID 228 (V): CB 31.967 31.967 31.302 0.664 RESID 228 (V): H 7.693 7.693 8.409 -0.716 RESID 229 (K): N 121.690 121.690 117.938 3.752 RESID 229 (K): HA 3.388 3.388 3.725 -0.337 RESID 229 (K): C 172.426 172.426 178.844 -6.418 RESID 229 (K): CA 59.579 59.579 59.109 0.470 RESID 229 (K): CB 32.353 32.353 31.568 0.785 RESID 229 (K): H 7.452 7.452 7.747 -0.295 RESID 230 (L): N 118.811 118.811 117.991 0.820 RESID 230 (L): HA 4.081 4.081 4.418 -0.337 RESID 230 (L): C 174.169 174.169 178.059 -3.890 RESID 230 (L): CA 57.723 57.723 54.706 3.017 RESID 230 (L): CB 41.559 41.559 40.293 1.266 RESID 230 (L): H 8.124 8.124 7.750 0.374 RESID 231 (N): N 118.210 118.210 119.667 -1.457 RESID 231 (N): HA 4.541 4.541 4.513 0.028 RESID 231 (N): C 171.633 171.633 176.922 -5.289 RESID 231 (N): CA 55.957 55.957 55.707 0.250 RESID 231 (N): CB 38.407 38.407 37.873 0.534 RESID 231 (N): H 8.471 8.471 7.881 0.590 RESID 232 (F): N 121.787 121.787 117.767 4.020 RESID 232 (F): HA 4.276 4.276 4.397 -0.121 RESID 232 (F): C 170.536 170.536 177.903 -7.367 RESID 232 (F): CA 61.899 61.899 60.983 0.916 RESID 232 (F): CB 39.803 39.803 38.213 1.590 RESID 232 (F): H 7.995 7.995 7.048 0.947 RESID 233 (L): N 118.634 118.634 120.000 -1.366 RESID 233 (L): HA 4.062 4.062 4.010 0.052 RESID 233 (L): C 172.260 172.260 178.323 -6.063 RESID 233 (L): CA 57.447 57.447 57.953 -0.506 RESID 233 (L): CB 41.709 41.709 41.810 -0.101 RESID 233 (L): H 8.301 8.301 7.966 0.335 RESID 234 (D): N 119.355 119.355 118.786 0.569 RESID 234 (D): HA 4.431 4.431 4.405 0.026 RESID 234 (D): C 173.053 173.053 178.980 -5.927 RESID 234 (D): CA 57.505 57.505 57.599 -0.094 RESID 234 (D): CB 41.507 41.507 40.532 0.975 RESID 234 (D): H 8.186 8.186 7.950 0.236 RESID 235 (Q): N 118.273 118.273 119.678 -1.405 RESID 235 (Q): HA 4.029 4.029 4.040 -0.011 RESID 235 (Q): C 173.210 173.210 178.476 -5.266 RESID 235 (Q): CA 59.066 59.066 58.854 0.212 RESID 235 (Q): CB 28.658 28.658 28.966 -0.308 RESID 235 (Q): H 7.985 7.985 8.011 -0.026 RESID 236 (I): N 119.891 119.891 118.940 0.951 RESID 236 (I): HA 3.302 3.302 3.760 -0.458 RESID 236 (I): C 171.836 171.836 177.045 -5.209 RESID 236 (I): CA 63.905 63.905 62.971 0.934 RESID 236 (I): CB 36.807 36.807 37.737 -0.930 RESID 236 (I): H 7.969 7.969 7.453 0.516 RESID 237 (A): N 124.290 124.290 122.390 1.900 RESID 237 (A): HA 4.187 4.187 4.207 -0.020 RESID 237 (A): C 175.257 175.257 178.837 -3.580 RESID 237 (A): CA 55.957 55.957 54.717 1.240 RESID 237 (A): CB 18.126 18.126 18.293 -0.167 RESID 237 (A): H 8.202 8.202 8.141 0.061 RESID 238 (K): N 119.241 119.241 119.193 0.048 RESID 238 (K): HA 4.042 4.042 4.302 -0.260 RESID 238 (K): C 173.846 173.846 178.516 -4.670 RESID 238 (K): CA 58.992 58.992 59.020 -0.028 RESID 238 (K): CB 32.298 32.298 32.397 -0.099 RESID 238 (K): H 8.264 8.264 7.783 0.481 RESID 239 (F): N 119.889 119.889 119.293 0.596 RESID 239 (F): HA 3.991 3.991 4.165 -0.174 RESID 239 (F): C 171.541 171.541 176.751 -5.210 RESID 239 (F): CA 61.034 61.034 60.465 0.569 RESID 239 (F): CB 38.849 38.849 38.866 -0.017 RESID 239 (F): H 7.962 7.962 7.573 0.389 RESID 240 (W): N 119.408 119.408 117.748 1.660 RESID 240 (W): HA 4.010 4.010 4.260 -0.250 RESID 240 (W): C 173.219 173.219 178.573 -5.354 RESID 240 (W): CA 60.877 60.877 59.296 1.581 RESID 240 (W): CB 28.500 28.500 29.039 -0.539 RESID 240 (W): H 7.941 7.941 7.612 0.329 RESID 241 (E): N 121.346 121.346 118.395 2.951 RESID 241 (E): HA 4.186 4.186 4.088 0.098 RESID 241 (E): C 175.645 175.645 177.509 -1.864 RESID 241 (E): CA 59.542 59.542 58.931 0.611 RESID 241 (E): CB 29.578 29.578 29.305 0.272 RESID 241 (E): H 8.270 8.270 7.813 0.457 RESID 242 (L): N 122.138 122.138 118.650 3.488 RESID 242 (L): HA 4.062 4.062 4.194 -0.132 RESID 242 (L): C 173.182 173.182 178.113 -4.931 RESID 242 (L): CA 57.447 57.447 56.463 0.984 RESID 242 (L): CB 41.423 41.423 42.779 -1.356 RESID 242 (L): H 7.992 7.992 7.431 0.561 RESID 243 (Q): N 114.935 114.935 116.198 -1.263 RESID 243 (Q): HA 4.084 4.084 4.094 -0.010 RESID 243 (Q): C 171.024 171.024 177.134 -6.110 RESID 243 (Q): CA 54.743 54.743 56.401 -1.659 RESID 243 (Q): CB 28.419 28.419 29.279 -0.859 RESID 243 (Q): H 7.284 7.284 7.656 -0.372 RESID 244 (G): N 106.984 106.984 106.745 0.239 RESID 244 (G): C 168.719 168.719 173.041 -4.322 RESID 244 (G): CA 45.416 45.416 44.367 1.050 RESID 244 (G): H 7.880 7.880 7.982 -0.102 RESID 245 (S): N 115.512 115.512 114.879 0.633 RESID 245 (S): HA 4.748 4.748 4.201 0.547 RESID 245 (S): C 167.243 167.243 173.682 -6.439 RESID 245 (S): CA 55.630 55.630 58.194 -2.564 RESID 245 (S): CB 64.455 64.455 62.858 1.597 RESID 245 (S): H 7.967 7.967 8.488 -0.521 RESID 246 (S): N 115.591 115.591 117.098 -1.507 RESID 246 (S): HA 4.401 4.401 4.621 -0.220 RESID 246 (S): C 168.193 168.193 172.707 -4.514 RESID 246 (S): CA 58.054 58.054 57.255 0.799 RESID 246 (S): CB 64.069 64.069 63.846 0.223 RESID 246 (S): H 8.366 8.366 8.369 -0.003 RESID 247 (L): N 125.274 125.274 127.542 -2.268 RESID 247 (L): HA 3.959 3.959 4.442 -0.483 RESID 247 (L): C 169.743 169.743 175.894 -6.151 RESID 247 (L): CA 55.582 55.582 53.716 1.866 RESID 247 (L): CB 42.936 42.936 44.639 -1.703 RESID 247 (L): H 9.053 9.053 8.312 0.741 RESID 248 (K): N 129.804 129.804 119.122 10.682 RESID 248 (K): HA 4.468 4.468 4.037 0.431 RESID 248 (K): C 169.660 169.660 174.664 -5.004 RESID 248 (K): CA 54.318 54.318 57.014 -2.696 RESID 248 (K): CB 33.226 33.226 31.313 1.913 RESID 248 (K): H 8.121 8.121 8.574 -0.453 RESID 252 (V): N 124.530 124.530 123.083 1.447 RESID 252 (V): HA 4.195 4.195 3.857 0.338 RESID 252 (V): C 169.724 169.724 176.723 -6.999 RESID 252 (V): CA 61.806 61.806 63.995 -2.189 RESID 252 (V): CB 34.563 34.563 32.746 1.817 RESID 252 (V): H 8.914 8.914 8.633 0.281 RESID 253 (E): N 126.297 126.297 120.098 6.199 RESID 253 (E): HA 3.767 3.767 4.304 -0.537 RESID 253 (E): C 169.872 169.872 177.792 -7.920 RESID 253 (E): CA 57.355 57.355 58.337 -0.981 RESID 253 (E): CB 27.203 27.203 30.012 -2.809 RESID 253 (E): H 9.482 9.482 8.163 1.319 RESID 254 (R): N 107.598 107.598 115.813 -8.215 RESID 254 (R): HA 3.707 3.707 4.383 -0.676 RESID 254 (R): C 169.235 169.235 174.828 -5.593 RESID 254 (R): CA 58.105 58.105 56.073 2.032 RESID 254 (R): CB 27.337 27.337 30.935 -3.598 RESID 254 (R): H 8.651 8.651 7.878 0.773 RESID 255 (K): N 118.768 118.768 120.214 -1.446 RESID 255 (K): HA 4.674 4.674 4.337 0.337 RESID 255 (K): C 169.604 169.604 175.431 -5.827 RESID 255 (K): CA 54.743 54.743 54.683 0.060 RESID 255 (K): CB 36.392 36.392 33.013 3.379 RESID 255 (K): H 7.718 7.718 7.571 0.147 RESID 256 (A): N 126.745 126.745 123.212 3.533 RESID 256 (A): HA 4.321 4.321 4.279 0.042 RESID 256 (A): C 173.062 173.062 177.173 -4.111 RESID 256 (A): CA 53.341 53.341 52.050 1.291 RESID 256 (A): CB 18.347 18.347 19.234 -0.887 RESID 256 (A): H 8.762 8.762 8.238 0.524 RESID 257 (L): N 125.939 125.939 123.561 2.378 RESID 257 (L): HA 4.180 4.180 4.250 -0.070 RESID 257 (L): C 169.604 169.604 176.709 -7.105 RESID 257 (L): CA 55.245 55.245 54.601 0.644 RESID 257 (L): CB 43.351 43.351 41.938 1.413 RESID 257 (L): H 8.397 8.397 8.276 0.121 RESID 258 (D): N 126.703 126.703 124.456 2.247 RESID 258 (D): HA 4.755 4.755 4.926 -0.171 RESID 258 (D): C 169.936 169.936 175.749 -5.813 RESID 258 (D): CA 52.370 52.370 53.789 -1.419 RESID 258 (D): CB 39.456 39.456 43.739 -4.283 RESID 258 (D): H 8.766 8.766 8.213 0.553 RESID 259 (L): N 125.336 125.336 125.941 -0.605 RESID 259 (L): HA 3.981 3.981 4.266 -0.285 RESID 259 (L): C 172.352 172.352 177.199 -4.847 RESID 259 (L): CA 57.778 57.778 57.786 -0.008 RESID 259 (L): CB 43.209 43.209 41.453 1.756 RESID 259 (L): H 8.116 8.116 8.634 -0.518 RESID 260 (Y): N 117.813 117.813 120.562 -2.749 RESID 260 (Y): HA 3.682 3.682 4.232 -0.550 RESID 260 (Y): C 171.089 171.089 178.273 -7.184 RESID 260 (Y): CA 61.747 61.747 61.915 -0.168 RESID 260 (Y): CB 38.406 38.406 38.333 0.073 RESID 260 (Y): H 8.477 8.477 8.238 0.239 RESID 261 (T): N 118.866 118.866 114.788 4.078 RESID 261 (T): HA 3.827 3.827 3.892 -0.065 RESID 261 (T): C 169.604 169.604 176.496 -6.892 RESID 261 (T): CA 67.637 67.637 65.172 2.465 RESID 261 (T): CB 67.215 67.215 68.880 -1.665 RESID 261 (T): H 7.916 7.916 8.297 -0.381 RESID 262 (L): N 120.913 120.913 122.806 -1.893 RESID 262 (L): HA 4.379 4.379 4.090 0.289 RESID 262 (L): C 171.467 171.467 178.404 -6.937 RESID 262 (L): CA 58.716 58.716 58.345 0.371 RESID 262 (L): CB 42.050 42.050 41.268 0.782 RESID 262 (L): H 8.140 8.140 8.227 -0.087 RESID 263 (H): N 116.373 116.373 118.233 -1.860 RESID 263 (H): HA 4.489 4.489 4.512 -0.023 RESID 263 (H): C 171.098 171.098 176.586 -5.488 RESID 263 (H): CA 60.910 60.910 59.235 1.675 RESID 263 (H): CB 30.350 30.350 30.339 0.011 RESID 263 (H): H 8.079 8.079 8.155 -0.076 RESID 264 (R): N 119.190 119.190 118.499 0.691 RESID 264 (R): HA 3.564 3.564 3.968 -0.404 RESID 264 (R): C 173.763 173.763 178.403 -4.640 RESID 264 (R): CA 59.263 59.263 58.784 0.479 RESID 264 (R): CB 29.798 29.798 30.207 -0.409 RESID 264 (R): H 8.242 8.242 7.510 0.732 RESID 265 (I): N 119.519 119.519 118.664 0.855 RESID 265 (I): HA 3.510 3.510 3.746 -0.236 RESID 265 (I): C 172.260 172.260 176.875 -4.615 RESID 265 (I): CA 64.922 64.922 64.702 0.220 RESID 265 (I): CB 37.464 37.464 37.951 -0.487 RESID 265 (I): H 8.680 8.680 7.860 0.820 RESID 269 (E): N 116.107 116.107 119.233 -3.126 RESID 269 (E): HA 4.172 4.172 4.220 -0.048 RESID 269 (E): C 170.075 170.075 176.766 -6.691 RESID 269 (E): CA 55.508 55.508 56.570 -1.062 RESID 269 (E): CB 28.751 28.751 30.610 -1.859 RESID 269 (E): H 7.553 7.553 8.199 -0.646 RESID 270 (G): N 104.662 104.662 104.132 0.530 RESID 270 (G): C 169.549 169.549 173.694 -4.145 RESID 270 (G): CA 44.657 44.657 44.647 0.010 RESID 270 (G): H 7.465 7.465 7.474 -0.009 RESID 271 (G): N 109.997 109.997 108.237 1.760 RESID 271 (G): C 168.682 168.682 175.564 -6.882 RESID 271 (G): CA 43.366 43.366 44.510 -1.144 RESID 271 (G): H 8.552 8.552 7.712 0.840 RESID 272 (M): N 122.785 122.785 121.510 1.275 RESID 272 (M): HA 3.193 3.193 3.590 -0.397 RESID 272 (M): C 171.430 171.430 177.349 -5.919 RESID 272 (M): CA 60.454 60.454 58.970 1.484 RESID 272 (M): CB 33.272 33.272 32.233 1.039 RESID 272 (M): H 9.315 9.315 8.504 0.811 RESID 273 (E): N 117.923 117.923 118.533 -0.610 RESID 273 (E): HA 3.996 3.996 4.044 -0.048 RESID 273 (E): C 173.920 173.920 179.167 -5.247 RESID 273 (E): CA 60.317 60.317 58.932 1.385 RESID 273 (E): CB 28.529 28.529 28.496 0.033 RESID 273 (E): H 8.965 8.965 8.594 0.371 RESID 274 (Q): N 120.947 120.947 119.633 1.314 RESID 274 (Q): HA 3.715 3.715 4.171 -0.456 RESID 274 (Q): C 172.048 172.048 178.247 -6.199 RESID 274 (Q): CA 58.606 58.606 58.163 0.443 RESID 274 (Q): CB 28.441 28.441 28.266 0.175 RESID 274 (Q): H 8.502 8.502 7.996 0.506 RESID 275 (T): N 116.860 116.860 116.101 0.759 RESID 275 (T): HA 3.426 3.426 3.841 -0.415 RESID 275 (T): C 171.172 171.172 176.262 -5.090 RESID 275 (T): CA 67.372 67.372 66.689 0.683 RESID 275 (T): CB 66.884 66.884 67.648 -0.764 RESID 275 (T): H 7.837 7.837 8.185 -0.348 RESID 276 (T): N 118.811 118.811 117.308 1.503 RESID 276 (T): HA 4.239 4.239 4.406 -0.167 RESID 276 (T): C 172.362 172.362 176.272 -3.910 RESID 276 (T): CA 66.534 66.534 66.284 0.250 RESID 276 (T): CB 68.755 68.755 68.771 -0.016 RESID 276 (T): H 8.300 8.300 7.924 0.376 RESID 277 (K): N 125.636 125.636 120.940 4.696 RESID 277 (K): HA 3.974 3.974 4.119 -0.145 RESID 277 (K): C 172.352 172.352 177.826 -5.474 RESID 277 (K): CA 60.096 60.096 58.941 1.155 RESID 277 (K): CB 32.613 32.613 32.389 0.224 RESID 277 (K): H 8.894 8.894 7.357 1.537 RESID 278 (D): N 115.675 115.675 116.724 -1.049 RESID 278 (D): HA 4.726 4.726 4.624 0.102 RESID 278 (D): C 169.060 169.060 176.255 -7.195 RESID 278 (D): CA 54.301 54.301 54.565 -0.264 RESID 278 (D): CB 40.229 40.229 41.322 -1.093 RESID 278 (D): H 8.205 8.205 7.999 0.206 RESID 279 (R): N 117.481 117.481 116.748 0.733 RESID 279 (R): HA 4.261 4.261 3.998 0.263 RESID 279 (R): C 171.937 171.937 175.820 -3.883 RESID 279 (R): CA 57.171 57.171 57.453 -0.282 RESID 279 (R): CB 26.583 26.583 28.275 -1.692 RESID 279 (R): H 7.860 7.860 7.697 0.163 RESID 280 (K): N 114.580 114.580 117.825 -3.245 RESID 280 (K): HA 4.763 4.763 4.293 0.470 RESID 280 (K): C 171.522 171.522 176.982 -5.460 RESID 280 (K): CA 55.736 55.736 56.861 -1.125 RESID 280 (K): CB 33.772 33.772 31.493 2.279 RESID 280 (K): H 8.639 8.639 7.937 0.702 RESID 281 (W): N 121.950 121.950 120.206 1.744 RESID 281 (W): HA 3.907 3.907 4.182 -0.275 RESID 281 (W): C 172.813 172.813 177.681 -4.868 RESID 281 (W): CA 62.138 62.138 60.379 1.759 RESID 281 (W): CB 27.205 27.205 29.005 -1.800 RESID 281 (W): H 8.054 8.054 8.161 -0.107 RESID 282 (A): N 121.291 121.291 121.167 0.124 RESID 282 (A): HA 4.254 4.254 4.012 0.242 RESID 282 (A): C 174.169 174.169 179.362 -5.193 RESID 282 (A): CA 55.165 55.165 54.856 0.309 RESID 282 (A): CB 17.947 17.947 18.267 -0.320 RESID 282 (A): H 8.646 8.646 8.023 0.623 RESID 283 (K): N 121.568 121.568 117.719 3.849 RESID 283 (K): HA 4.069 4.069 4.014 0.055 RESID 283 (K): C 173.588 173.588 178.938 -5.350 RESID 283 (K): CA 59.157 59.157 59.062 0.095 RESID 283 (K): CB 32.282 32.282 31.675 0.607 RESID 283 (K): H 7.377 7.377 7.975 -0.598 RESID 284 (V): N 120.437 120.437 118.831 1.606 RESID 284 (V): HA 3.243 3.243 3.724 -0.481 RESID 284 (V): C 171.818 171.818 177.768 -5.950 RESID 284 (V): CA 67.104 67.104 66.141 0.963 RESID 284 (V): CB 31.233 31.233 30.703 0.530 RESID 284 (V): H 7.910 7.910 7.513 0.397 RESID 285 (A): N 119.442 119.442 121.852 -2.410 RESID 285 (A): HA 4.025 4.025 3.822 0.203 RESID 285 (A): C 173.726 173.726 179.843 -6.117 RESID 285 (A): CA 55.736 55.736 55.035 0.701 RESID 285 (A): CB 18.458 18.458 18.206 0.252 RESID 285 (A): H 8.114 8.114 7.799 0.315 RESID 286 (N): N 117.215 117.215 116.930 0.285 RESID 286 (N): HA 4.578 4.578 4.566 0.012 RESID 286 (N): C 174.575 174.575 178.362 -3.787 RESID 286 (N): CA 56.729 56.729 55.784 0.945 RESID 286 (N): CB 39.401 39.401 38.111 1.290 RESID 286 (N): H 8.245 8.245 7.909 0.336 RESID 287 (R): N 121.814 121.814 121.983 -0.169 RESID 287 (R): HA 4.066 4.066 4.213 -0.147 RESID 287 (R): C 172.528 172.528 177.586 -5.058 RESID 287 (R): CA 59.916 59.916 58.234 1.682 RESID 287 (R): CB 30.180 30.180 30.131 0.049 RESID 287 (R): H 8.750 8.750 7.894 0.856 RESID 288 (M): N 117.248 117.248 117.871 -0.623 RESID 288 (M): HA 4.176 4.176 4.668 -0.492 RESID 288 (M): C 168.313 168.313 174.871 -6.558 RESID 288 (M): CA 56.453 56.453 53.635 2.818 RESID 288 (M): CB 33.441 33.441 32.410 1.032 RESID 288 (M): H 7.774 7.774 7.649 0.125 RESID 289 (Q): N 110.683 110.683 116.845 -6.162 RESID 289 (Q): HA 3.892 3.892 3.913 -0.021 RESID 289 (Q): C 170.075 170.075 175.187 -5.112 RESID 289 (Q): CA 57.138 57.138 56.632 0.506 RESID 289 (Q): CB 25.218 25.218 25.830 -0.612 RESID 289 (Q): H 7.901 7.901 7.654 0.247 RESID 290 (Y): N 118.584 118.584 121.938 -3.354 RESID 290 (Y): HA 4.894 4.894 4.474 0.420 RESID 290 (Y): CA 56.910 56.910 57.983 -1.073 RESID 290 (Y): CB 37.918 37.918 37.983 -0.065 RESID 290 (Y): H 7.913 7.913 8.177 -0.264 RESID 291 (P): HA 4.510 4.510 4.263 0.247 RESID 291 (P): C 171.615 171.615 176.372 -4.757 RESID 291 (P): CA 63.043 63.043 64.268 -1.225 RESID 291 (P): CB 32.131 32.131 31.959 0.172 RESID 292 (S): N 117.068 117.068 113.548 3.520 RESID 292 (S): HA 4.740 4.740 4.824 -0.084 RESID 292 (S): CA 58.109 58.109 57.691 0.418 RESID 292 (S): CB 62.617 62.617 65.800 -3.183 RESID 292 (S): H 8.594 8.594 8.199 0.395 RESID 294 (K): HA 4.224 4.224 4.019 0.205 RESID 294 (K): C 172.565 172.565 178.805 -6.240 RESID 294 (K): CA 58.109 58.109 58.850 -0.741 RESID 294 (K): CB 32.392 32.392 32.230 0.162 RESID 295 (S): N 113.901 113.901 114.523 -0.622 RESID 295 (S): HA 3.892 3.892 4.434 -0.542 RESID 295 (S): C 175.027 175.027 176.826 -1.799 RESID 295 (S): CA 59.599 59.599 61.229 -1.630 RESID 295 (S): CB 62.579 62.579 63.653 -1.074 RESID 295 (S): H 8.223 8.223 7.689 0.534 RESID 296 (V): N 122.443 122.443 119.076 3.367 RESID 296 (V): HA 3.760 3.760 3.660 0.100 RESID 296 (V): C 172.288 172.288 177.608 -5.320 RESID 296 (V): CA 65.247 65.247 65.570 -0.323 RESID 296 (V): CB 31.564 31.564 31.067 0.497 RESID 296 (V): H 8.093 8.093 7.297 0.796 RESID 297 (G): N 109.331 109.331 107.584 1.747 RESID 297 (G): C 168.811 168.811 175.072 -6.261 RESID 297 (G): CA 48.286 48.286 47.188 1.098 RESID 297 (G): H 8.725 8.725 7.938 0.787 RESID 298 (A): N 121.568 121.568 123.629 -2.061 RESID 298 (A): HA 3.856 3.856 4.018 -0.162 RESID 298 (A): C 175.091 175.091 179.550 -4.459 RESID 298 (A): CA 54.687 54.687 54.572 0.115 RESID 298 (A): CB 18.016 18.016 18.287 -0.271 RESID 298 (A): H 7.739 7.739 7.835 -0.096 RESID 299 (T): N 118.554 118.554 116.750 1.804 RESID 299 (T): HA 3.750 3.750 3.961 -0.211 RESID 299 (T): C 169.743 169.743 176.710 -6.967 RESID 299 (T): CA 66.001 66.001 66.875 -0.874 RESID 299 (T): CB 68.374 68.374 68.694 -0.320 RESID 299 (T): H 7.697 7.697 7.651 0.046 RESID 300 (L): N 120.264 120.264 121.970 -1.706 RESID 300 (L): HA 3.900 3.900 4.027 -0.127 RESID 300 (L): C 171.854 171.854 178.395 -6.541 RESID 300 (L): CA 58.385 58.385 57.996 0.389 RESID 300 (L): CB 41.183 41.183 41.453 -0.270 RESID 300 (L): H 8.235 8.235 8.284 -0.049 RESID 301 (K): N 120.637 120.637 119.385 1.252 RESID 301 (K): HA 1.850 1.850 2.464 -0.614 RESID 301 (K): C 171.753 171.753 178.332 -6.579 RESID 301 (K): CA 58.495 58.495 58.861 -0.366 RESID 301 (K): CB 32.464 32.464 31.310 1.154 RESID 301 (K): H 7.562 7.562 7.459 0.103 RESID 302 (A): N 118.934 118.934 120.748 -1.814 RESID 302 (A): HA 4.040 4.040 3.949 0.091 RESID 302 (A): C 175.691 175.691 179.503 -3.812 RESID 302 (A): CA 54.687 54.687 55.110 -0.423 RESID 302 (A): CB 17.685 17.685 17.964 -0.279 RESID 302 (A): H 7.042 7.042 7.657 -0.615 RESID 303 (H): N 115.831 115.831 118.844 -3.013 RESID 303 (H): HA 4.748 4.748 4.134 0.614 RESID 303 (H): C 172.906 172.906 177.577 -4.671 RESID 303 (H): CA 58.716 58.716 60.168 -1.452 RESID 303 (H): CB 31.078 31.078 30.143 0.935 RESID 303 (H): H 7.970 7.970 7.906 0.064 RESID 304 (Y): N 122.513 122.513 119.587 2.926 RESID 304 (Y): HA 3.789 3.789 4.015 -0.226 RESID 304 (Y): C 174.372 174.372 178.144 -3.772 RESID 304 (Y): CA 63.020 63.020 62.037 0.983 RESID 304 (Y): CB 39.897 39.897 38.399 1.498 RESID 304 (Y): H 9.226 9.226 8.377 0.849 RESID 305 (E): N 119.209 119.209 117.408 1.801 RESID 305 (E): HA 4.055 4.055 3.669 0.386 RESID 305 (E): C 172.435 172.435 179.015 -6.580 RESID 305 (E): CA 59.875 59.875 59.738 0.137 RESID 305 (E): CB 30.225 30.225 28.916 1.309 RESID 305 (E): H 8.955 8.955 7.944 1.011 RESID 306 (R): N 115.344 115.344 118.223 -2.879 RESID 306 (R): HA 4.353 4.353 4.046 0.307 RESID 306 (R): C 172.076 172.076 178.485 -6.409 RESID 306 (R): CA 58.661 58.661 58.762 -0.101 RESID 306 (R): CB 31.951 31.951 29.958 1.993 RESID 306 (R): H 7.963 7.963 7.361 0.602 RESID 307 (I): N 113.560 113.560 117.332 -3.772 RESID 307 (I): HA 4.272 4.272 4.060 0.212 RESID 307 (I): C 171.301 171.301 177.717 -6.416 RESID 307 (I): CA 64.037 64.037 63.016 1.021 RESID 307 (I): CB 40.427 40.427 37.818 2.609 RESID 307 (I): H 8.483 8.483 7.324 1.159 RESID 308 (L): N 116.991 116.991 121.746 -4.755 RESID 308 (L): HA 4.615 4.615 4.133 0.482 RESID 308 (L): C 173.053 173.053 178.486 -5.433 RESID 308 (L): CA 56.453 56.453 58.320 -1.867 RESID 308 (L): CB 43.376 43.376 41.999 1.377 RESID 308 (L): H 7.531 7.531 8.149 -0.618 RESID 309 (H): N 120.003 120.003 117.075 2.928 RESID 309 (H): HA 4.895 4.895 4.880 0.015 RESID 309 (H): CA 61.036 61.036 58.796 2.240 RESID 309 (H): CB 28.143 28.143 28.310 -0.167 RESID 309 (H): H 8.995 8.995 7.781 1.214 RESID 310 (P): HA 4.025 4.025 4.486 -0.461 RESID 310 (P): C 173.856 173.856 175.979 -2.123 RESID 310 (P): CA 59.146 59.146 63.800 -4.654 RESID 310 (P): CB 31.957 31.957 31.957 -0.000 RESID 311 (F): N 119.891 119.891 119.049 0.842 RESID 311 (F): HA 2.744 2.744 4.660 -1.916 RESID 311 (F): C 171.117 171.117 176.177 -5.060 RESID 311 (F): CA 59.448 59.448 57.486 1.962 RESID 311 (F): CB 38.849 38.849 41.463 -2.614 RESID 311 (F): H 7.967 7.967 8.216 -0.249 RESID 312 (E): N 122.354 122.354 121.704 0.650 RESID 312 (E): HA 3.739 3.739 4.225 -0.486 RESID 312 (E): C 173.588 173.588 177.694 -4.106 RESID 312 (E): CA 58.882 58.882 59.097 -0.215 RESID 312 (E): CB 28.936 28.936 28.845 0.091 RESID 312 (E): H 8.248 8.248 8.521 -0.273 RESID 313 (V): N 119.330 119.330 119.315 0.015 RESID 313 (V): HA 3.575 3.575 3.662 -0.087 RESID 313 (V): C 173.007 173.007 177.155 -4.148 RESID 313 (V): CA 65.614 65.614 65.286 0.328 RESID 313 (V): CB 31.895 31.895 31.373 0.522 RESID 313 (V): H 7.916 7.916 7.688 0.228 RESID 314 (Y): N 120.958 120.958 120.216 0.742 RESID 314 (Y): HA 4.179 4.179 4.258 -0.079 RESID 314 (Y): C 172.122 172.122 176.928 -4.806 RESID 314 (Y): CA 60.744 60.744 59.955 0.789 RESID 314 (Y): CB 39.361 39.361 38.852 0.509 RESID 314 (Y): H 7.397 7.397 7.674 -0.277 RESID 315 (T): N 110.904 110.904 111.631 -0.727 RESID 315 (T): HA 3.715 3.715 4.073 -0.358 RESID 315 (T): C 170.111 170.111 174.512 -4.401 RESID 315 (T): CA 63.885 63.885 61.675 2.210 RESID 315 (T): CB 69.201 69.201 69.612 -0.411 RESID 315 (T): H 7.851 7.851 7.767 0.084 RESID 316 (S): N 116.462 116.462 114.575 1.887 RESID 316 (S): HA 4.261 4.261 4.327 -0.066 RESID 316 (S): C 169.678 169.678 173.966 -4.288 RESID 316 (S): CA 59.971 59.971 59.881 0.090 RESID 316 (S): CB 63.498 63.498 63.061 0.437 RESID 316 (S): H 7.668 7.668 7.666 0.002 RESID 317 (G): N 109.331 109.331 107.877 1.454 RESID 317 (G): C 168.452 168.452 173.289 -4.837 RESID 317 (G): CA 45.471 45.471 45.047 0.424 RESID 317 (G): H 7.915 7.915 8.677 -0.762 RESID 318 (K): N 120.383 120.383 122.022 -1.639 RESID 318 (K): HA 4.313 4.313 4.552 -0.239 RESID 318 (K): C 170.333 170.333 176.063 -5.730 RESID 318 (K): CA 56.053 56.053 55.494 0.559 RESID 318 (K): CB 33.275 33.275 33.453 -0.178 RESID 318 (K): H 7.667 7.667 7.548 0.119 RESID 319 (V): N 121.568 121.568 126.603 -5.035 RESID 319 (V): HA 4.077 4.077 3.930 0.147 RESID 319 (V): C 169.632 169.632 175.795 -6.163 RESID 319 (V): CA 62.560 62.560 63.186 -0.626 RESID 319 (V): CB 32.889 32.889 30.511 2.378 RESID 319 (V): H 8.065 8.065 8.709 -0.644 N HA C CA CB H RESID 216 (V): 4.818 0.272 -5.622 -1.459 1.033 0.376 RESID 217 (Q): 4.164 0.099 -4.492 -0.312 1.951 0.328 RESID 218 (R): 1.581 0.413 -3.217 -0.257 1.427 -0.094 RESID 219 (L): 0.909 -0.007 -6.213 1.329 0.056 0.178 RESID 220 (N): -1.594 0.087 -4.444 0.320 -0.387 0.120 RESID 221 (E): -1.777 0.085 -4.987 0.476 0.212 -0.033 RESID 222 (L): 0.516 -0.117 -5.162 0.618 -0.329 -0.065 RESID 223 (E): 3.966 -0.098 -3.547 1.749 -1.251 -0.166 RESID 224 (A): 2.240 0.120 -3.069 2.217 1.533 0.023 RESID 225 (K): 1.354 0.041 -4.175 0.905 0.433 0.006 RESID 226 (T): 2.128 -0.385 -4.712 4.289 1.814 -0.085 RESID 227 (R): -1.818 0.052 -5.111 -0.820 0.016 0.284 RESID 228 (V): 0.067 0.364 -4.396 0.904 0.664 -0.716 RESID 229 (K): 3.752 -0.337 -6.418 0.470 0.785 -0.295 RESID 230 (L): 0.820 -0.337 -3.890 3.017 1.266 0.374 RESID 231 (N): -1.457 0.028 -5.289 0.250 0.534 0.590 RESID 232 (F): 4.020 -0.121 -7.367 0.916 1.590 0.947 RESID 233 (L): -1.366 0.052 -6.063 -0.506 -0.101 0.335 RESID 234 (D): 0.569 0.026 -5.927 -0.094 0.975 0.236 RESID 235 (Q): -1.405 -0.011 -5.266 0.212 -0.308 -0.026 RESID 236 (I): 0.951 -0.458 -5.209 0.934 -0.930 0.516 RESID 237 (A): 1.900 -0.020 -3.580 1.240 -0.167 0.061 RESID 238 (K): 0.048 -0.260 -4.670 -0.028 -0.099 0.481 RESID 239 (F): 0.596 -0.174 -5.210 0.569 -0.017 0.389 RESID 240 (W): 1.660 -0.250 -5.354 1.581 -0.539 0.329 RESID 241 (E): 2.951 0.098 -1.864 0.611 0.272 0.457 RESID 242 (L): 3.488 -0.132 -4.931 0.984 -1.356 0.561 RESID 243 (Q): -1.263 -0.010 -6.110 -1.659 -0.859 -0.372 RESID 244 (G): 0.239 ----- -4.322 1.050 ----- -0.102 RESID 245 (S): 0.633 0.547 -6.439 -2.564 1.597 -0.521 RESID 246 (S): -1.507 -0.220 -4.514 0.799 0.223 -0.003 RESID 247 (L): -2.268 -0.483 -6.151 1.866 -1.703 0.741 RESID 248 (K): 10.682 0.431 -5.004 -2.696 1.913 -0.453 RESID 252 (V): 1.447 0.338 -6.999 -2.189 1.817 0.281 RESID 253 (E): 6.199 -0.537 -7.920 -0.981 -2.809 1.319 RESID 254 (R): -8.215 -0.676 -5.593 2.032 -3.598 0.773 RESID 255 (K): -1.446 0.337 -5.827 0.060 3.379 0.147 RESID 256 (A): 3.533 0.042 -4.111 1.291 -0.887 0.524 RESID 257 (L): 2.378 -0.070 -7.105 0.644 1.413 0.121 RESID 258 (D): 2.247 -0.171 -5.813 -1.419 -4.283 0.553 RESID 259 (L): -0.605 -0.285 -4.847 -0.008 1.756 -0.518 RESID 260 (Y): -2.749 -0.550 -7.184 -0.168 0.073 0.239 RESID 261 (T): 4.078 -0.065 -6.892 2.465 -1.665 -0.381 RESID 262 (L): -1.893 0.289 -6.937 0.371 0.782 -0.087 RESID 263 (H): -1.860 -0.023 -5.488 1.675 0.011 -0.076 RESID 264 (R): 0.691 -0.404 -4.640 0.479 -0.409 0.732 RESID 265 (I): 0.855 -0.236 -4.615 0.220 -0.487 0.820 RESID 269 (E): -3.126 -0.048 -6.691 -1.062 -1.859 -0.646 RESID 270 (G): 0.530 ----- -4.145 0.010 ----- -0.009 RESID 271 (G): 1.760 ----- -6.882 -1.144 ----- 0.840 RESID 272 (M): 1.275 -0.397 -5.919 1.484 1.039 0.811 RESID 273 (E): -0.610 -0.048 -5.247 1.385 0.033 0.371 RESID 274 (Q): 1.314 -0.456 -6.199 0.443 0.175 0.506 RESID 275 (T): 0.759 -0.415 -5.090 0.683 -0.764 -0.348 RESID 276 (T): 1.503 -0.167 -3.910 0.250 -0.016 0.376 RESID 277 (K): 4.696 -0.145 -5.474 1.155 0.224 1.537 RESID 278 (D): -1.049 0.102 -7.195 -0.264 -1.093 0.206 RESID 279 (R): 0.733 0.263 -3.883 -0.282 -1.692 0.163 RESID 280 (K): -3.245 0.470 -5.460 -1.125 2.279 0.702 RESID 281 (W): 1.744 -0.275 -4.868 1.759 -1.800 -0.107 RESID 282 (A): 0.124 0.242 -5.193 0.309 -0.320 0.623 RESID 283 (K): 3.849 0.055 -5.350 0.095 0.607 -0.598 RESID 284 (V): 1.606 -0.481 -5.950 0.963 0.530 0.397 RESID 285 (A): -2.410 0.203 -6.117 0.701 0.252 0.315 RESID 286 (N): 0.285 0.012 -3.787 0.945 1.290 0.336 RESID 287 (R): -0.169 -0.147 -5.058 1.682 0.049 0.856 RESID 288 (M): -0.623 -0.492 -6.558 2.818 1.032 0.125 RESID 289 (Q): -6.162 -0.021 -5.112 0.506 -0.612 0.247 RESID 290 (Y): -3.354 0.420 ----- -1.073 -0.065 -0.264 RESID 291 (P): ----- 0.247 -4.757 -1.225 0.172 ----- RESID 292 (S): 3.520 -0.084 ----- 0.418 -3.183 0.395 RESID 294 (K): ----- 0.205 -6.240 -0.741 0.162 ----- RESID 295 (S): -0.622 -0.542 -1.799 -1.630 -1.074 0.534 RESID 296 (V): 3.367 0.100 -5.320 -0.323 0.497 0.796 RESID 297 (G): 1.747 ----- -6.261 1.098 ----- 0.787 RESID 298 (A): -2.061 -0.162 -4.459 0.115 -0.271 -0.096 RESID 299 (T): 1.804 -0.211 -6.967 -0.874 -0.320 0.046 RESID 300 (L): -1.706 -0.127 -6.541 0.389 -0.270 -0.049 RESID 301 (K): 1.252 -0.614 -6.579 -0.366 1.154 0.103 RESID 302 (A): -1.814 0.091 -3.812 -0.423 -0.279 -0.615 RESID 303 (H): -3.013 0.614 -4.671 -1.452 0.935 0.064 RESID 304 (Y): 2.926 -0.226 -3.772 0.983 1.498 0.849 RESID 305 (E): 1.801 0.386 -6.580 0.137 1.309 1.011 RESID 306 (R): -2.879 0.307 -6.409 -0.101 1.993 0.602 RESID 307 (I): -3.772 0.212 -6.416 1.021 2.609 1.159 RESID 308 (L): -4.755 0.482 -5.433 -1.867 1.377 -0.618 RESID 309 (H): 2.928 0.015 ----- 2.240 -0.167 1.214 RESID 310 (P): ----- -0.461 -2.123 -4.654 -0.000 ----- RESID 311 (F): 0.842 -1.916 -5.060 1.962 -2.614 -0.249 RESID 312 (E): 0.650 -0.486 -4.106 -0.215 0.091 -0.273 RESID 313 (V): 0.015 -0.087 -4.148 0.328 0.522 0.228 RESID 314 (Y): 0.742 -0.079 -4.806 0.789 0.509 -0.277 RESID 315 (T): -0.727 -0.358 -4.401 2.210 -0.411 0.084 RESID 316 (S): 1.887 -0.066 -4.288 0.090 0.437 0.002 RESID 317 (G): 1.454 ----- -4.837 0.424 ----- -0.762 RESID 318 (K): -1.639 -0.239 -5.730 0.559 -0.178 0.119 RESID 319 (V): -5.035 0.147 -6.163 -0.626 2.378 -0.644 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 95 Average Difference: -0.429 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 103 Average Difference: 0.051 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 5.368 ppm Count: 95 Average Difference: 5.233 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.339 ppm Count: 98 Average Difference: -0.302 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 93 Average Difference: -0.142 +/- 1.337 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 95 Average Difference: -0.205 +/- 0.482 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 122.049 -0.404 RESID 215 (R): HA 4.317 4.317 4.500 -0.183 RESID 215 (R): C 171.071 171.071 176.744 -5.673 RESID 215 (R): CA 56.297 56.297 55.972 0.325 RESID 215 (R): CB 30.757 30.757 31.136 -0.379 RESID 215 (R): H 8.454 8.454 8.442 0.012 RESID 216 (V): N 122.062 122.062 116.193 5.869 RESID 216 (V): HA 4.077 4.077 4.050 0.027 RESID 216 (V): C 170.453 170.453 176.591 -6.138 RESID 216 (V): CA 62.586 62.586 62.333 0.253 RESID 216 (V): CB 32.944 32.944 32.522 0.422 RESID 216 (V): H 8.260 8.260 7.575 0.685 RESID 217 (Q): N 124.542 124.542 126.846 -2.304 RESID 217 (Q): HA 4.313 4.313 4.266 0.047 RESID 217 (Q): C 170.333 170.333 175.715 -5.382 RESID 217 (Q): CA 55.957 55.957 56.520 -0.563 RESID 217 (Q): CB 29.771 29.771 29.379 0.392 RESID 217 (Q): H 8.472 8.472 8.805 -0.333 RESID 218 (R): N 122.742 122.742 118.553 4.189 RESID 218 (R): HA 4.320 4.320 4.698 -0.378 RESID 218 (R): C 170.932 170.932 174.832 -3.900 RESID 218 (R): CA 56.180 56.180 55.423 0.756 RESID 218 (R): CB 30.737 30.737 31.402 -0.665 RESID 218 (R): H 8.433 8.433 8.127 0.306 RESID 219 (L): N 123.164 123.164 122.185 0.979 RESID 219 (L): HA 4.299 4.299 4.638 -0.339 RESID 219 (L): C 171.956 171.956 176.176 -4.220 RESID 219 (L): CA 56.018 56.018 54.838 1.180 RESID 219 (L): CB 42.167 42.167 43.784 -1.617 RESID 219 (L): H 8.339 8.339 8.291 0.047 RESID 220 (N): N 119.025 119.025 122.280 -3.255 RESID 220 (N): HA 4.623 4.623 4.511 0.112 RESID 220 (N): C 170.314 170.314 174.131 -3.817 RESID 220 (N): CA 53.804 53.804 53.902 -0.098 RESID 220 (N): CB 38.545 38.545 38.992 -0.447 RESID 220 (N): H 8.541 8.541 8.377 0.164 RESID 221 (E): N 121.112 121.112 119.354 1.758 RESID 221 (E): HA 4.176 4.176 4.288 -0.112 RESID 221 (E): C 171.882 171.882 176.163 -4.281 RESID 221 (E): CA 58.212 58.212 56.551 1.661 RESID 221 (E): CB 29.971 29.971 29.813 0.158 RESID 221 (E): H 8.380 8.380 8.449 -0.069 RESID 222 (L): N 121.204 121.204 121.743 -0.539 RESID 222 (L): HA 4.224 4.224 4.450 -0.226 RESID 222 (L): C 173.228 173.228 177.215 -3.987 RESID 222 (L): CA 56.860 56.860 55.664 1.196 RESID 222 (L): CB 42.070 42.070 42.896 -0.826 RESID 222 (L): H 8.114 8.114 8.263 -0.149 RESID 223 (E): N 121.068 121.068 116.919 4.149 RESID 223 (E): HA 4.164 4.164 4.431 -0.267 RESID 223 (E): C 172.352 172.352 175.364 -3.012 RESID 223 (E): CA 58.261 58.261 56.224 2.038 RESID 223 (E): CB 29.909 29.909 32.457 -2.548 RESID 223 (E): H 8.301 8.301 8.029 0.272 RESID 224 (A): N 123.492 123.492 128.207 -4.715 RESID 224 (A): HA 4.136 4.136 4.528 -0.392 RESID 224 (A): C 173.892 173.892 177.172 -3.280 RESID 224 (A): CA 54.749 54.749 51.653 3.096 RESID 224 (A): CB 18.823 18.823 18.217 0.606 RESID 224 (A): H 8.276 8.276 8.685 -0.409 RESID 225 (K): N 117.881 117.881 121.789 -3.908 RESID 225 (K): HA 4.151 4.151 4.345 -0.194 RESID 225 (K): C 172.906 172.906 177.997 -5.091 RESID 225 (K): CA 58.330 58.330 57.335 0.995 RESID 225 (K): CB 32.392 32.392 32.978 -0.586 RESID 225 (K): H 8.203 8.203 8.161 0.042 RESID 226 (T): N 115.404 115.404 113.147 2.257 RESID 226 (T): HA 4.003 4.003 4.325 -0.322 RESID 226 (T): C 169.899 169.899 174.884 -4.985 RESID 226 (T): CA 65.118 65.118 60.612 4.506 RESID 226 (T): CB 69.153 69.153 68.125 1.028 RESID 226 (T): H 7.959 7.959 8.285 -0.326 RESID 227 (R): N 121.500 121.500 122.733 -1.233 RESID 227 (R): HA 4.033 4.033 3.916 0.117 RESID 227 (R): C 172.371 172.371 177.156 -4.785 RESID 227 (R): CA 58.826 58.826 59.896 -1.070 RESID 227 (R): CB 29.964 29.964 30.145 -0.181 RESID 227 (R): H 8.145 8.145 7.466 0.679 RESID 228 (V): N 118.424 118.424 117.531 0.893 RESID 228 (V): HA 3.789 3.789 3.572 0.217 RESID 228 (V): C 172.675 172.675 176.854 -4.179 RESID 228 (V): CA 65.835 65.835 64.618 1.217 RESID 228 (V): CB 31.967 31.967 31.185 0.782 RESID 228 (V): H 7.693 7.693 8.380 -0.687 RESID 229 (K): N 121.690 121.690 118.403 3.287 RESID 229 (K): HA 3.388 3.388 3.467 -0.079 RESID 229 (K): C 172.426 172.426 178.802 -6.376 RESID 229 (K): CA 59.579 59.579 58.995 0.584 RESID 229 (K): CB 32.353 32.353 31.638 0.715 RESID 229 (K): H 7.452 7.452 7.592 -0.140 RESID 230 (L): N 118.811 118.811 118.546 0.265 RESID 230 (L): HA 4.081 4.081 4.305 -0.224 RESID 230 (L): C 174.169 174.169 177.788 -3.619 RESID 230 (L): CA 57.723 57.723 55.093 2.630 RESID 230 (L): CB 41.559 41.559 40.191 1.368 RESID 230 (L): H 8.124 8.124 7.950 0.174 RESID 231 (N): N 118.210 118.210 119.268 -1.058 RESID 231 (N): HA 4.541 4.541 4.483 0.058 RESID 231 (N): C 171.633 171.633 177.165 -5.532 RESID 231 (N): CA 55.957 55.957 56.161 -0.204 RESID 231 (N): CB 38.407 38.407 38.197 0.211 RESID 231 (N): H 8.471 8.471 7.471 1.000 RESID 232 (F): N 121.787 121.787 117.340 4.447 RESID 232 (F): HA 4.276 4.276 4.247 0.029 RESID 232 (F): C 170.536 170.536 177.889 -7.353 RESID 232 (F): CA 61.899 61.899 60.846 1.053 RESID 232 (F): CB 39.803 39.803 38.224 1.579 RESID 232 (F): H 7.995 7.995 6.999 0.996 RESID 233 (L): N 118.634 118.634 119.291 -0.657 RESID 233 (L): HA 4.062 4.062 4.097 -0.035 RESID 233 (L): C 172.260 172.260 178.137 -5.877 RESID 233 (L): CA 57.447 57.447 57.258 0.189 RESID 233 (L): CB 41.709 41.709 41.915 -0.206 RESID 233 (L): H 8.301 8.301 7.459 0.842 RESID 234 (D): N 119.355 119.355 119.241 0.114 RESID 234 (D): HA 4.431 4.431 4.365 0.066 RESID 234 (D): C 173.053 173.053 178.777 -5.724 RESID 234 (D): CA 57.505 57.505 57.047 0.459 RESID 234 (D): CB 41.507 41.507 40.252 1.255 RESID 234 (D): H 8.186 8.186 7.965 0.221 RESID 235 (Q): N 118.273 118.273 119.515 -1.242 RESID 235 (Q): HA 4.029 4.029 4.055 -0.026 RESID 235 (Q): C 173.210 173.210 178.409 -5.199 RESID 235 (Q): CA 59.066 59.066 58.722 0.344 RESID 235 (Q): CB 28.658 28.658 28.653 0.005 RESID 235 (Q): H 7.985 7.985 7.543 0.442 RESID 236 (I): N 119.891 119.891 118.827 1.064 RESID 236 (I): HA 3.302 3.302 3.641 -0.339 RESID 236 (I): C 171.836 171.836 177.043 -5.207 RESID 236 (I): CA 63.905 63.905 62.411 1.494 RESID 236 (I): CB 36.807 36.807 37.473 -0.666 RESID 236 (I): H 7.969 7.969 7.550 0.419 RESID 237 (A): N 124.290 124.290 123.160 1.130 RESID 237 (A): HA 4.187 4.187 3.998 0.189 RESID 237 (A): C 175.257 175.257 179.014 -3.757 RESID 237 (A): CA 55.957 55.957 55.434 0.523 RESID 237 (A): CB 18.126 18.126 17.922 0.204 RESID 237 (A): H 8.202 8.202 8.004 0.198 RESID 238 (K): N 119.241 119.241 119.463 -0.222 RESID 238 (K): HA 4.042 4.042 4.244 -0.202 RESID 238 (K): C 173.846 173.846 178.818 -4.972 RESID 238 (K): CA 58.992 58.992 59.165 -0.173 RESID 238 (K): CB 32.298 32.298 32.375 -0.077 RESID 238 (K): H 8.264 8.264 7.605 0.659 RESID 239 (F): N 119.889 119.889 120.084 -0.195 RESID 239 (F): HA 3.991 3.991 4.114 -0.123 RESID 239 (F): C 171.541 171.541 177.418 -5.877 RESID 239 (F): CA 61.034 61.034 61.274 -0.240 RESID 239 (F): CB 38.849 38.849 39.055 -0.206 RESID 239 (F): H 7.962 7.962 7.593 0.369 RESID 240 (W): N 119.408 119.408 117.721 1.687 RESID 240 (W): HA 4.010 4.010 4.366 -0.356 RESID 240 (W): C 173.219 173.219 178.809 -5.590 RESID 240 (W): CA 60.877 60.877 60.158 0.719 RESID 240 (W): CB 28.500 28.500 29.530 -1.030 RESID 240 (W): H 7.941 7.941 7.964 -0.023 RESID 241 (E): N 121.346 121.346 120.272 1.074 RESID 241 (E): HA 4.186 4.186 4.185 0.001 RESID 241 (E): C 175.645 175.645 178.584 -2.939 RESID 241 (E): CA 59.542 59.542 59.288 0.254 RESID 241 (E): CB 29.578 29.578 29.251 0.327 RESID 241 (E): H 8.270 8.270 8.272 -0.002 RESID 242 (L): N 122.138 122.138 119.128 3.010 RESID 242 (L): HA 4.062 4.062 4.073 -0.011 RESID 242 (L): C 173.182 173.182 178.151 -4.969 RESID 242 (L): CA 57.447 57.447 56.894 0.553 RESID 242 (L): CB 41.423 41.423 42.315 -0.892 RESID 242 (L): H 7.992 7.992 7.474 0.518 RESID 243 (Q): N 114.935 114.935 116.631 -1.696 RESID 243 (Q): HA 4.084 4.084 4.130 -0.046 RESID 243 (Q): C 171.024 171.024 176.475 -5.451 RESID 243 (Q): CA 54.743 54.743 55.947 -1.204 RESID 243 (Q): CB 28.419 28.419 29.075 -0.656 RESID 243 (Q): H 7.284 7.284 7.441 -0.157 RESID 244 (G): N 106.984 106.984 107.318 -0.334 RESID 244 (G): C 168.719 168.719 174.414 -5.695 RESID 244 (G): CA 45.416 45.416 44.622 0.794 RESID 244 (G): H 7.880 7.880 7.377 0.503 RESID 245 (S): N 115.512 115.512 113.150 2.362 RESID 245 (S): HA 4.748 4.748 3.949 0.799 RESID 245 (S): C 167.243 167.243 172.945 -5.702 RESID 245 (S): CA 55.630 55.630 59.531 -3.901 RESID 245 (S): CB 64.455 64.455 62.149 2.306 RESID 245 (S): H 7.967 7.967 8.123 -0.156 RESID 246 (S): N 115.591 115.591 116.402 -0.811 RESID 246 (S): HA 4.401 4.401 4.597 -0.196 RESID 246 (S): C 168.193 168.193 172.282 -4.089 RESID 246 (S): CA 58.054 58.054 57.864 0.190 RESID 246 (S): CB 64.069 64.069 63.312 0.757 RESID 246 (S): H 8.366 8.366 7.892 0.474 RESID 247 (L): N 125.274 125.274 121.119 4.155 RESID 247 (L): HA 3.959 3.959 4.179 -0.220 RESID 247 (L): C 169.743 169.743 174.859 -5.116 RESID 247 (L): CA 55.582 55.582 54.554 1.028 RESID 247 (L): CB 42.936 42.936 44.199 -1.262 RESID 247 (L): H 9.053 9.053 7.514 1.539 RESID 248 (K): N 129.804 129.804 119.422 10.382 RESID 248 (K): HA 4.468 4.468 4.069 0.399 RESID 248 (K): C 169.660 169.660 174.667 -5.007 RESID 248 (K): CA 54.318 54.318 57.181 -2.862 RESID 248 (K): CB 33.226 33.226 31.633 1.593 RESID 248 (K): H 8.121 8.121 8.296 -0.175 RESID 249 (I): N 126.783 126.783 117.591 9.192 RESID 249 (I): HA 3.991 3.991 4.443 -0.452 RESID 249 (I): CA 59.083 59.083 57.736 1.347 RESID 249 (I): CB 37.635 37.635 36.422 1.213 RESID 249 (I): H 8.674 8.674 7.813 0.861 RESID 250 (P): HA 4.372 4.372 4.504 -0.132 RESID 250 (P): C 168.996 168.996 177.091 -8.095 RESID 250 (P): CA 62.193 62.193 63.453 -1.260 RESID 250 (P): CB 32.576 32.576 32.202 0.374 RESID 251 (M): N 117.438 117.438 118.881 -1.443 RESID 251 (M): HA 4.763 4.763 4.783 -0.020 RESID 251 (M): C 171.144 171.144 178.002 -6.858 RESID 251 (M): CA 53.694 53.694 55.192 -1.498 RESID 251 (M): CB 33.330 33.330 31.114 2.216 RESID 251 (M): H 8.299 8.299 8.024 0.275 RESID 252 (V): N 124.530 124.530 126.430 -1.900 RESID 252 (V): HA 4.195 4.195 3.966 0.229 RESID 252 (V): C 169.724 169.724 176.049 -6.325 RESID 252 (V): CA 61.806 61.806 64.547 -2.741 RESID 252 (V): CB 34.563 34.563 32.445 2.118 RESID 252 (V): H 8.914 8.914 8.498 0.416 RESID 253 (E): N 126.297 126.297 120.128 6.169 RESID 253 (E): HA 3.767 3.767 4.036 -0.269 RESID 253 (E): C 169.872 169.872 175.756 -5.884 RESID 253 (E): CA 57.355 57.355 56.124 1.231 RESID 253 (E): CB 27.203 27.203 28.510 -1.307 RESID 253 (E): H 9.482 9.482 7.964 1.518 RESID 254 (R): N 107.598 107.598 114.562 -6.964 RESID 254 (R): HA 3.707 3.707 3.873 -0.166 RESID 254 (R): C 169.235 169.235 174.502 -5.267 RESID 254 (R): CA 58.105 58.105 57.700 0.405 RESID 254 (R): CB 27.337 27.337 28.176 -0.839 RESID 254 (R): H 8.651 8.651 7.514 1.137 RESID 255 (K): N 118.768 118.768 119.358 -0.590 RESID 255 (K): HA 4.674 4.674 4.528 0.146 RESID 255 (K): C 169.604 169.604 175.645 -6.041 RESID 255 (K): CA 54.743 54.743 55.510 -0.767 RESID 255 (K): CB 36.392 36.392 32.528 3.864 RESID 255 (K): H 7.718 7.718 8.039 -0.321 RESID 256 (A): N 126.745 126.745 125.377 1.368 RESID 256 (A): HA 4.321 4.321 4.114 0.207 RESID 256 (A): C 173.062 173.062 175.361 -2.299 RESID 256 (A): CA 53.341 53.341 52.497 0.844 RESID 256 (A): CB 18.347 18.347 18.959 -0.612 RESID 256 (A): H 8.762 8.762 8.262 0.500 RESID 257 (L): N 125.939 125.939 119.551 6.388 RESID 257 (L): HA 4.180 4.180 4.605 -0.425 RESID 257 (L): C 169.604 169.604 175.492 -5.888 RESID 257 (L): CA 55.245 55.245 54.118 1.127 RESID 257 (L): CB 43.351 43.351 42.551 0.800 RESID 257 (L): H 8.397 8.397 8.355 0.042 RESID 258 (D): N 126.703 126.703 123.799 2.904 RESID 258 (D): HA 4.755 4.755 5.043 -0.288 RESID 258 (D): C 169.936 169.936 175.956 -6.020 RESID 258 (D): CA 52.370 52.370 53.518 -1.148 RESID 258 (D): CB 39.456 39.456 41.846 -2.390 RESID 258 (D): H 8.766 8.766 8.233 0.533 RESID 259 (L): N 125.336 125.336 123.818 1.518 RESID 259 (L): HA 3.981 3.981 4.188 -0.207 RESID 259 (L): C 172.352 172.352 177.580 -5.228 RESID 259 (L): CA 57.778 57.778 57.389 0.389 RESID 259 (L): CB 43.209 43.209 42.128 1.081 RESID 259 (L): H 8.116 8.116 8.356 -0.240 RESID 260 (Y): N 117.813 117.813 119.181 -1.368 RESID 260 (Y): HA 3.682 3.682 4.168 -0.486 RESID 260 (Y): C 171.089 171.089 177.878 -6.789 RESID 260 (Y): CA 61.747 61.747 62.315 -0.568 RESID 260 (Y): CB 38.406 38.406 38.136 0.269 RESID 260 (Y): H 8.477 8.477 8.434 0.043 RESID 261 (T): N 118.866 118.866 113.947 4.919 RESID 261 (T): HA 3.827 3.827 3.982 -0.155 RESID 261 (T): C 169.604 169.604 176.773 -7.169 RESID 261 (T): CA 67.637 67.637 65.096 2.541 RESID 261 (T): CB 67.215 67.215 68.461 -1.246 RESID 261 (T): H 7.916 7.916 7.913 0.003 RESID 262 (L): N 120.913 120.913 123.236 -2.323 RESID 262 (L): HA 4.379 4.379 4.007 0.372 RESID 262 (L): C 171.467 171.467 178.412 -6.945 RESID 262 (L): CA 58.716 58.716 58.138 0.578 RESID 262 (L): CB 42.050 42.050 41.929 0.121 RESID 262 (L): H 8.140 8.140 7.935 0.205 RESID 263 (H): N 116.373 116.373 118.430 -2.057 RESID 263 (H): HA 4.489 4.489 4.402 0.087 RESID 263 (H): C 171.098 171.098 177.646 -6.548 RESID 263 (H): CA 60.910 60.910 59.968 0.942 RESID 263 (H): CB 30.350 30.350 29.997 0.353 RESID 263 (H): H 8.079 8.079 8.535 -0.456 RESID 264 (R): N 119.190 119.190 118.926 0.264 RESID 264 (R): HA 3.564 3.564 3.996 -0.432 RESID 264 (R): C 173.763 173.763 178.768 -5.005 RESID 264 (R): CA 59.263 59.263 59.267 -0.004 RESID 264 (R): CB 29.798 29.798 30.039 -0.241 RESID 264 (R): H 8.242 8.242 7.485 0.757 RESID 265 (I): N 119.519 119.519 120.667 -1.148 RESID 265 (I): HA 3.510 3.510 3.913 -0.403 RESID 265 (I): C 172.260 172.260 178.256 -5.996 RESID 265 (I): CA 64.922 64.922 64.946 -0.024 RESID 265 (I): CB 37.464 37.464 37.913 -0.449 RESID 265 (I): H 8.680 8.680 8.067 0.613 RESID 266 (V): N 119.176 119.176 118.247 0.929 RESID 266 (V): HA 3.055 3.055 3.308 -0.253 RESID 266 (V): C 173.616 173.616 177.818 -4.202 RESID 266 (V): CA 66.994 66.994 66.441 0.553 RESID 266 (V): CB 30.737 30.737 30.931 -0.194 RESID 266 (V): H 8.173 8.173 7.649 0.524 RESID 267 (Q): N 118.481 118.481 119.589 -1.108 RESID 267 (Q): HA 3.680 3.680 3.945 -0.265 RESID 267 (Q): C 171.080 171.080 178.704 -7.624 RESID 267 (Q): CA 59.044 59.044 58.854 0.190 RESID 267 (Q): CB 27.370 27.370 28.283 -0.913 RESID 267 (Q): H 8.205 8.205 7.810 0.395 RESID 268 (E): N 122.392 122.392 120.447 1.945 RESID 268 (E): HA 3.915 3.915 4.030 -0.115 RESID 268 (E): C 173.145 173.145 177.927 -4.782 RESID 268 (E): CA 59.541 59.541 58.587 0.955 RESID 268 (E): CB 29.541 29.541 29.484 0.057 RESID 268 (E): H 8.096 8.096 7.916 0.180 RESID 269 (E): N 116.107 116.107 116.450 -0.343 RESID 269 (E): HA 4.172 4.172 4.349 -0.177 RESID 269 (E): C 170.075 170.075 176.315 -6.240 RESID 269 (E): CA 55.508 55.508 55.245 0.263 RESID 269 (E): CB 28.751 28.751 29.134 -0.383 RESID 269 (E): H 7.553 7.553 7.512 0.041 RESID 270 (G): N 104.662 104.662 106.651 -1.989 RESID 270 (G): C 169.549 169.549 173.912 -4.363 RESID 270 (G): CA 44.657 44.657 44.753 -0.096 RESID 270 (G): H 7.465 7.465 7.796 -0.331 RESID 271 (G): N 109.997 109.997 106.108 3.889 RESID 271 (G): C 168.682 168.682 173.741 -5.059 RESID 271 (G): CA 43.366 43.366 44.271 -0.905 RESID 271 (G): H 8.552 8.552 7.611 0.941 RESID 272 (M): N 122.785 122.785 120.676 2.109 RESID 272 (M): HA 3.193 3.193 3.964 -0.771 RESID 272 (M): C 171.430 171.430 177.456 -6.026 RESID 272 (M): CA 60.454 60.454 58.494 1.960 RESID 272 (M): CB 33.272 33.272 32.277 0.995 RESID 272 (M): H 9.315 9.315 8.578 0.737 RESID 273 (E): N 117.923 117.923 117.476 0.447 RESID 273 (E): HA 3.996 3.996 3.955 0.041 RESID 273 (E): C 173.920 173.920 178.836 -4.916 RESID 273 (E): CA 60.317 60.317 59.865 0.452 RESID 273 (E): CB 28.529 28.529 28.776 -0.248 RESID 273 (E): H 8.965 8.965 8.574 0.391 RESID 274 (Q): N 120.947 120.947 118.938 2.009 RESID 274 (Q): HA 3.715 3.715 4.094 -0.379 RESID 274 (Q): C 172.048 172.048 178.354 -6.306 RESID 274 (Q): CA 58.606 58.606 58.610 -0.004 RESID 274 (Q): CB 28.441 28.441 28.200 0.241 RESID 274 (Q): H 8.502 8.502 8.287 0.215 RESID 275 (T): N 116.860 116.860 115.402 1.458 RESID 275 (T): HA 3.426 3.426 3.882 -0.456 RESID 275 (T): C 171.172 171.172 176.453 -5.281 RESID 275 (T): CA 67.372 67.372 66.727 0.645 RESID 275 (T): CB 66.884 66.884 67.685 -0.801 RESID 275 (T): H 7.837 7.837 8.098 -0.261 RESID 276 (T): N 118.811 118.811 118.300 0.511 RESID 276 (T): HA 4.239 4.239 4.571 -0.332 RESID 276 (T): C 172.362 172.362 176.075 -3.713 RESID 276 (T): CA 66.534 66.534 66.766 -0.232 RESID 276 (T): CB 68.755 68.755 68.948 -0.194 RESID 276 (T): H 8.300 8.300 7.820 0.480 RESID 277 (K): N 125.636 125.636 120.920 4.716 RESID 277 (K): HA 3.974 3.974 4.118 -0.144 RESID 277 (K): C 172.352 172.352 178.473 -6.121 RESID 277 (K): CA 60.096 60.096 59.264 0.832 RESID 277 (K): CB 32.613 32.613 32.413 0.200 RESID 277 (K): H 8.894 8.894 7.894 1.000 RESID 278 (D): N 115.675 115.675 117.540 -1.865 RESID 278 (D): HA 4.726 4.726 4.626 0.100 RESID 278 (D): C 169.060 169.060 175.755 -6.695 RESID 278 (D): CA 54.301 54.301 54.040 0.261 RESID 278 (D): CB 40.229 40.229 41.611 -1.382 RESID 278 (D): H 8.205 8.205 8.014 0.191 RESID 279 (R): N 117.481 117.481 117.918 -0.437 RESID 279 (R): HA 4.261 4.261 4.244 0.017 RESID 279 (R): C 171.937 171.937 175.659 -3.722 RESID 279 (R): CA 57.171 57.171 57.427 -0.256 RESID 279 (R): CB 26.583 26.583 28.084 -1.501 RESID 279 (R): H 7.860 7.860 7.913 -0.053 RESID 280 (K): N 114.580 114.580 118.147 -3.567 RESID 280 (K): HA 4.763 4.763 4.616 0.147 RESID 280 (K): C 171.522 171.522 176.651 -5.129 RESID 280 (K): CA 55.736 55.736 55.715 0.021 RESID 280 (K): CB 33.772 33.772 32.477 1.295 RESID 280 (K): H 8.639 8.639 8.150 0.489 RESID 281 (W): N 121.950 121.950 120.894 1.056 RESID 281 (W): HA 3.907 3.907 4.248 -0.341 RESID 281 (W): C 172.813 172.813 177.683 -4.870 RESID 281 (W): CA 62.138 62.138 60.725 1.413 RESID 281 (W): CB 27.205 27.205 28.924 -1.719 RESID 281 (W): H 8.054 8.054 8.443 -0.389 RESID 282 (A): N 121.291 121.291 121.932 -0.641 RESID 282 (A): HA 4.254 4.254 4.004 0.250 RESID 282 (A): C 174.169 174.169 179.169 -5.000 RESID 282 (A): CA 55.165 55.165 54.967 0.198 RESID 282 (A): CB 17.947 17.947 18.413 -0.466 RESID 282 (A): H 8.646 8.646 8.555 0.091 RESID 283 (K): N 121.568 121.568 118.892 2.676 RESID 283 (K): HA 4.069 4.069 4.012 0.057 RESID 283 (K): C 173.588 173.588 179.052 -5.464 RESID 283 (K): CA 59.157 59.157 59.230 -0.073 RESID 283 (K): CB 32.282 32.282 32.131 0.151 RESID 283 (K): H 7.377 7.377 7.594 -0.217 RESID 284 (V): N 120.437 120.437 119.433 1.004 RESID 284 (V): HA 3.243 3.243 3.609 -0.366 RESID 284 (V): C 171.818 171.818 177.945 -6.127 RESID 284 (V): CA 67.104 67.104 65.800 1.304 RESID 284 (V): CB 31.233 31.233 30.902 0.331 RESID 284 (V): H 7.910 7.910 7.319 0.591 RESID 285 (A): N 119.442 119.442 121.885 -2.443 RESID 285 (A): HA 4.025 4.025 3.673 0.352 RESID 285 (A): C 173.726 173.726 179.654 -5.928 RESID 285 (A): CA 55.736 55.736 55.230 0.506 RESID 285 (A): CB 18.458 18.458 18.473 -0.015 RESID 285 (A): H 8.114 8.114 7.962 0.152 RESID 286 (N): N 117.215 117.215 116.705 0.510 RESID 286 (N): HA 4.578 4.578 4.426 0.152 RESID 286 (N): C 174.575 174.575 177.493 -2.918 RESID 286 (N): CA 56.729 56.729 56.389 0.341 RESID 286 (N): CB 39.401 39.401 38.655 0.746 RESID 286 (N): H 8.245 8.245 8.115 0.130 RESID 287 (R): N 121.814 121.814 119.781 2.033 RESID 287 (R): HA 4.066 4.066 4.135 -0.069 RESID 287 (R): C 172.528 172.528 177.845 -5.317 RESID 287 (R): CA 59.916 59.916 58.519 1.397 RESID 287 (R): CB 30.180 30.180 30.283 -0.103 RESID 287 (R): H 8.750 8.750 7.857 0.893 RESID 288 (M): N 117.248 117.248 118.386 -1.138 RESID 288 (M): HA 4.176 4.176 4.420 -0.244 RESID 288 (M): C 168.313 168.313 175.315 -7.002 RESID 288 (M): CA 56.453 56.453 54.350 2.103 RESID 288 (M): CB 33.441 33.441 32.127 1.314 RESID 288 (M): H 7.774 7.774 7.522 0.252 RESID 289 (Q): N 110.683 110.683 113.763 -3.080 RESID 289 (Q): HA 3.892 3.892 3.978 -0.086 RESID 289 (Q): C 170.075 170.075 174.776 -4.701 RESID 289 (Q): CA 57.138 57.138 57.086 0.052 RESID 289 (Q): CB 25.218 25.218 25.577 -0.359 RESID 289 (Q): H 7.901 7.901 7.441 0.460 RESID 290 (Y): N 118.584 118.584 118.272 0.312 RESID 290 (Y): HA 4.894 4.894 4.708 0.186 RESID 290 (Y): CA 56.910 56.910 54.450 2.460 RESID 290 (Y): CB 37.918 37.918 37.696 0.222 RESID 290 (Y): H 7.913 7.913 7.721 0.192 RESID 291 (P): HA 4.510 4.510 4.480 0.030 RESID 291 (P): C 171.615 171.615 176.309 -4.694 RESID 291 (P): CA 63.043 63.043 63.026 0.017 RESID 291 (P): CB 32.131 32.131 32.630 -0.499 RESID 292 (S): N 117.068 117.068 114.149 2.919 RESID 292 (S): HA 4.740 4.740 4.605 0.135 RESID 292 (S): CA 58.109 58.109 58.972 -0.863 RESID 292 (S): CB 62.617 62.617 63.146 -0.529 RESID 292 (S): H 8.594 8.594 8.391 0.203 RESID 294 (K): HA 4.224 4.224 4.158 0.066 RESID 294 (K): C 172.565 172.565 178.624 -6.059 RESID 294 (K): CA 58.109 58.109 58.592 -0.483 RESID 294 (K): CB 32.392 32.392 31.769 0.623 RESID 295 (S): N 113.901 113.901 115.638 -1.737 RESID 295 (S): HA 3.892 3.892 4.215 -0.323 RESID 295 (S): C 175.027 175.027 176.473 -1.446 RESID 295 (S): CA 59.599 59.599 61.426 -1.827 RESID 295 (S): CB 62.579 62.579 62.758 -0.180 RESID 295 (S): H 8.223 8.223 8.411 -0.188 RESID 296 (V): N 122.443 122.443 120.891 1.552 RESID 296 (V): HA 3.760 3.760 3.810 -0.050 RESID 296 (V): C 172.288 172.288 177.776 -5.488 RESID 296 (V): CA 65.247 65.247 65.882 -0.634 RESID 296 (V): CB 31.564 31.564 31.571 -0.007 RESID 296 (V): H 8.093 8.093 7.574 0.519 RESID 297 (G): N 109.331 109.331 107.038 2.293 RESID 297 (G): C 168.811 168.811 175.391 -6.580 RESID 297 (G): CA 48.286 48.286 47.172 1.114 RESID 297 (G): H 8.725 8.725 7.900 0.825 RESID 298 (A): N 121.568 121.568 124.154 -2.586 RESID 298 (A): HA 3.856 3.856 4.026 -0.170 RESID 298 (A): C 175.091 175.091 179.498 -4.407 RESID 298 (A): CA 54.687 54.687 54.791 -0.104 RESID 298 (A): CB 18.016 18.016 18.353 -0.337 RESID 298 (A): H 7.739 7.739 7.925 -0.186 RESID 299 (T): N 118.554 118.554 116.685 1.869 RESID 299 (T): HA 3.750 3.750 3.826 -0.076 RESID 299 (T): C 169.743 169.743 176.103 -6.360 RESID 299 (T): CA 66.001 66.001 67.189 -1.188 RESID 299 (T): CB 68.374 68.374 68.409 -0.035 RESID 299 (T): H 7.697 7.697 7.638 0.059 RESID 300 (L): N 120.264 120.264 121.563 -1.299 RESID 300 (L): HA 3.900 3.900 3.830 0.070 RESID 300 (L): C 171.854 171.854 178.348 -6.494 RESID 300 (L): CA 58.385 58.385 57.790 0.595 RESID 300 (L): CB 41.183 41.183 41.258 -0.075 RESID 300 (L): H 8.235 8.235 7.731 0.504 RESID 301 (K): N 120.637 120.637 119.324 1.313 RESID 301 (K): HA 1.850 1.850 2.375 -0.525 RESID 301 (K): C 171.753 171.753 178.393 -6.640 RESID 301 (K): CA 58.495 58.495 58.820 -0.325 RESID 301 (K): CB 32.464 32.464 31.334 1.130 RESID 301 (K): H 7.562 7.562 7.665 -0.103 RESID 302 (A): N 118.934 118.934 120.680 -1.746 RESID 302 (A): HA 4.040 4.040 3.965 0.075 RESID 302 (A): C 175.691 175.691 179.844 -4.153 RESID 302 (A): CA 54.687 54.687 55.054 -0.367 RESID 302 (A): CB 17.685 17.685 17.998 -0.313 RESID 302 (A): H 7.042 7.042 7.624 -0.582 RESID 303 (H): N 115.831 115.831 117.763 -1.932 RESID 303 (H): HA 4.748 4.748 4.166 0.582 RESID 303 (H): C 172.906 172.906 178.128 -5.222 RESID 303 (H): CA 58.716 58.716 58.007 0.709 RESID 303 (H): CB 31.078 31.078 29.113 1.965 RESID 303 (H): H 7.970 7.970 7.679 0.291 RESID 304 (Y): N 122.513 122.513 118.789 3.724 RESID 304 (Y): HA 3.789 3.789 4.158 -0.369 RESID 304 (Y): C 174.372 174.372 178.266 -3.894 RESID 304 (Y): CA 63.020 63.020 62.031 0.989 RESID 304 (Y): CB 39.897 39.897 38.362 1.535 RESID 304 (Y): H 9.226 9.226 8.075 1.151 RESID 305 (E): N 119.209 119.209 118.703 0.506 RESID 305 (E): HA 4.055 4.055 4.163 -0.108 RESID 305 (E): C 172.435 172.435 179.489 -7.054 RESID 305 (E): CA 59.875 59.875 60.145 -0.270 RESID 305 (E): CB 30.225 30.225 29.370 0.855 RESID 305 (E): H 8.955 8.955 8.084 0.871 RESID 306 (R): N 115.344 115.344 117.096 -1.752 RESID 306 (R): HA 4.353 4.353 4.230 0.123 RESID 306 (R): C 172.076 172.076 178.212 -6.136 RESID 306 (R): CA 58.661 58.661 59.165 -0.504 RESID 306 (R): CB 31.951 31.951 30.015 1.936 RESID 306 (R): H 7.963 7.963 8.152 -0.189 RESID 307 (I): N 113.560 113.560 117.572 -4.012 RESID 307 (I): HA 4.272 4.272 4.410 -0.138 RESID 307 (I): C 171.301 171.301 176.748 -5.447 RESID 307 (I): CA 64.037 64.037 62.759 1.278 RESID 307 (I): CB 40.427 40.427 38.966 1.461 RESID 307 (I): H 8.483 8.483 7.313 1.170 RESID 308 (L): N 116.991 116.991 121.878 -4.887 RESID 308 (L): HA 4.615 4.615 4.173 0.442 RESID 308 (L): C 173.053 173.053 178.616 -5.563 RESID 308 (L): CA 56.453 56.453 58.111 -1.658 RESID 308 (L): CB 43.376 43.376 42.623 0.752 RESID 308 (L): H 7.531 7.531 8.322 -0.790 RESID 309 (H): N 120.003 120.003 116.759 3.244 RESID 309 (H): HA 4.895 4.895 4.846 0.049 RESID 309 (H): CA 61.036 61.036 59.703 1.333 RESID 309 (H): CB 28.143 28.143 28.063 0.080 RESID 309 (H): H 8.995 8.995 8.129 0.866 RESID 310 (P): HA 4.025 4.025 4.436 -0.411 RESID 310 (P): C 173.856 173.856 176.710 -2.854 RESID 310 (P): CA 59.146 59.146 64.194 -5.048 RESID 310 (P): CB 31.957 31.957 31.998 -0.041 RESID 311 (F): N 119.891 119.891 118.847 1.044 RESID 311 (F): HA 2.744 2.744 4.488 -1.744 RESID 311 (F): C 171.117 171.117 175.974 -4.857 RESID 311 (F): CA 59.448 59.448 56.754 2.694 RESID 311 (F): CB 38.849 38.849 41.006 -2.157 RESID 311 (F): H 7.967 7.967 7.642 0.325 RESID 312 (E): N 122.354 122.354 120.797 1.557 RESID 312 (E): HA 3.739 3.739 4.176 -0.437 RESID 312 (E): C 173.588 173.588 177.602 -4.014 RESID 312 (E): CA 58.882 58.882 58.306 0.577 RESID 312 (E): CB 28.936 28.936 28.756 0.180 RESID 312 (E): H 8.248 8.248 8.044 0.204 RESID 313 (V): N 119.330 119.330 118.806 0.524 RESID 313 (V): HA 3.575 3.575 3.683 -0.108 RESID 313 (V): C 173.007 173.007 176.675 -3.668 RESID 313 (V): CA 65.614 65.614 65.067 0.548 RESID 313 (V): CB 31.895 31.895 31.401 0.494 RESID 313 (V): H 7.916 7.916 7.682 0.234 RESID 314 (Y): N 120.958 120.958 118.209 2.749 RESID 314 (Y): HA 4.179 4.179 4.226 -0.047 RESID 314 (Y): C 172.122 172.122 177.025 -4.903 RESID 314 (Y): CA 60.744 60.744 60.636 0.108 RESID 314 (Y): CB 39.361 39.361 39.591 -0.230 RESID 314 (Y): H 7.397 7.397 7.383 0.014 RESID 315 (T): N 110.904 110.904 111.604 -0.700 RESID 315 (T): HA 3.715 3.715 3.993 -0.278 RESID 315 (T): C 170.111 170.111 176.480 -6.369 RESID 315 (T): CA 63.885 63.885 65.219 -1.334 RESID 315 (T): CB 69.201 69.201 68.850 0.351 RESID 315 (T): H 7.851 7.851 7.589 0.262 RESID 316 (S): N 116.462 116.462 119.849 -3.387 RESID 316 (S): HA 4.261 4.261 4.501 -0.240 RESID 316 (S): C 169.678 169.678 174.161 -4.483 RESID 316 (S): CA 59.971 59.971 57.465 2.506 RESID 316 (S): CB 63.498 63.498 62.352 1.147 RESID 316 (S): H 7.668 7.668 7.702 -0.034 RESID 317 (G): N 109.331 109.331 110.233 -0.902 RESID 317 (G): C 168.452 168.452 173.648 -5.196 RESID 317 (G): CA 45.471 45.471 44.660 0.811 RESID 317 (G): H 7.915 7.915 7.732 0.183 RESID 318 (K): N 120.383 120.383 122.304 -1.921 RESID 318 (K): HA 4.313 4.313 4.392 -0.079 RESID 318 (K): C 170.333 170.333 177.020 -6.687 RESID 318 (K): CA 56.053 56.053 55.424 0.629 RESID 318 (K): CB 33.275 33.275 34.022 -0.747 RESID 318 (K): H 7.667 7.667 7.598 0.069 RESID 319 (V): N 121.568 121.568 124.948 -3.380 RESID 319 (V): HA 4.077 4.077 3.946 0.132 RESID 319 (V): C 169.632 169.632 176.564 -6.932 RESID 319 (V): CA 62.560 62.560 63.021 -0.461 RESID 319 (V): CB 32.889 32.889 31.109 1.780 RESID 319 (V): H 8.065 8.065 8.496 -0.431 N HA C CA CB H RESID 216 (V): 5.869 0.027 -6.138 0.253 0.422 0.685 RESID 217 (Q): -2.304 0.047 -5.382 -0.563 0.392 -0.333 RESID 218 (R): 4.189 -0.378 -3.900 0.756 -0.665 0.306 RESID 219 (L): 0.979 -0.339 -4.220 1.180 -1.617 0.047 RESID 220 (N): -3.255 0.112 -3.817 -0.098 -0.447 0.164 RESID 221 (E): 1.758 -0.112 -4.281 1.661 0.158 -0.069 RESID 222 (L): -0.539 -0.226 -3.987 1.196 -0.826 -0.149 RESID 223 (E): 4.149 -0.267 -3.012 2.038 -2.548 0.272 RESID 224 (A): -4.715 -0.392 -3.280 3.096 0.606 -0.409 RESID 225 (K): -3.908 -0.194 -5.091 0.995 -0.586 0.042 RESID 226 (T): 2.257 -0.322 -4.985 4.506 1.028 -0.326 RESID 227 (R): -1.233 0.117 -4.785 -1.070 -0.181 0.679 RESID 228 (V): 0.893 0.217 -4.179 1.217 0.782 -0.687 RESID 229 (K): 3.287 -0.079 -6.376 0.584 0.715 -0.140 RESID 230 (L): 0.265 -0.224 -3.619 2.630 1.368 0.174 RESID 231 (N): -1.058 0.058 -5.532 -0.204 0.211 1.000 RESID 232 (F): 4.447 0.029 -7.353 1.053 1.579 0.996 RESID 233 (L): -0.657 -0.035 -5.877 0.189 -0.206 0.842 RESID 234 (D): 0.114 0.066 -5.724 0.459 1.255 0.221 RESID 235 (Q): -1.242 -0.026 -5.199 0.344 0.005 0.442 RESID 236 (I): 1.064 -0.339 -5.207 1.494 -0.666 0.419 RESID 237 (A): 1.130 0.189 -3.757 0.523 0.204 0.198 RESID 238 (K): -0.222 -0.202 -4.972 -0.173 -0.077 0.659 RESID 239 (F): -0.195 -0.123 -5.877 -0.240 -0.206 0.369 RESID 240 (W): 1.687 -0.356 -5.590 0.719 -1.030 -0.023 RESID 241 (E): 1.074 0.001 -2.939 0.254 0.327 -0.002 RESID 242 (L): 3.010 -0.011 -4.969 0.553 -0.892 0.518 RESID 243 (Q): -1.696 -0.046 -5.451 -1.204 -0.656 -0.157 RESID 244 (G): -0.334 ----- -5.695 0.794 ----- 0.503 RESID 245 (S): 2.362 0.799 -5.702 -3.901 2.306 -0.156 RESID 246 (S): -0.811 -0.196 -4.089 0.190 0.757 0.474 RESID 247 (L): 4.155 -0.220 -5.116 1.028 -1.262 1.539 RESID 248 (K): 10.382 0.399 -5.007 -2.862 1.593 -0.175 RESID 249 (I): 9.192 -0.452 ----- 1.347 1.213 0.861 RESID 250 (P): ----- -0.132 -8.095 -1.260 0.374 ----- RESID 251 (M): -1.443 -0.020 -6.858 -1.498 2.216 0.275 RESID 252 (V): -1.900 0.229 -6.325 -2.741 2.118 0.416 RESID 253 (E): 6.169 -0.269 -5.884 1.231 -1.307 1.518 RESID 254 (R): -6.964 -0.166 -5.267 0.405 -0.839 1.137 RESID 255 (K): -0.590 0.146 -6.041 -0.767 3.864 -0.321 RESID 256 (A): 1.368 0.207 -2.299 0.844 -0.612 0.500 RESID 257 (L): 6.388 -0.425 -5.888 1.127 0.800 0.042 RESID 258 (D): 2.904 -0.288 -6.020 -1.148 -2.390 0.533 RESID 259 (L): 1.518 -0.207 -5.228 0.389 1.081 -0.240 RESID 260 (Y): -1.368 -0.486 -6.789 -0.568 0.269 0.043 RESID 261 (T): 4.919 -0.155 -7.169 2.541 -1.246 0.003 RESID 262 (L): -2.323 0.372 -6.945 0.578 0.121 0.205 RESID 263 (H): -2.057 0.087 -6.548 0.942 0.353 -0.456 RESID 264 (R): 0.264 -0.432 -5.005 -0.004 -0.241 0.757 RESID 265 (I): -1.148 -0.403 -5.996 -0.024 -0.449 0.613 RESID 266 (V): 0.929 -0.253 -4.202 0.553 -0.194 0.524 RESID 267 (Q): -1.108 -0.265 -7.624 0.190 -0.913 0.395 RESID 268 (E): 1.945 -0.115 -4.782 0.955 0.057 0.180 RESID 269 (E): -0.343 -0.177 -6.240 0.263 -0.383 0.041 RESID 270 (G): -1.989 ----- -4.363 -0.096 ----- -0.331 RESID 271 (G): 3.889 ----- -5.059 -0.905 ----- 0.941 RESID 272 (M): 2.109 -0.771 -6.026 1.960 0.995 0.737 RESID 273 (E): 0.447 0.041 -4.916 0.452 -0.248 0.391 RESID 274 (Q): 2.009 -0.379 -6.306 -0.004 0.241 0.215 RESID 275 (T): 1.458 -0.456 -5.281 0.645 -0.801 -0.261 RESID 276 (T): 0.511 -0.332 -3.713 -0.232 -0.194 0.480 RESID 277 (K): 4.716 -0.144 -6.121 0.832 0.200 1.000 RESID 278 (D): -1.865 0.100 -6.695 0.261 -1.382 0.191 RESID 279 (R): -0.437 0.017 -3.722 -0.256 -1.501 -0.053 RESID 280 (K): -3.567 0.147 -5.129 0.021 1.295 0.489 RESID 281 (W): 1.056 -0.341 -4.870 1.413 -1.719 -0.389 RESID 282 (A): -0.641 0.250 -5.000 0.198 -0.466 0.091 RESID 283 (K): 2.676 0.057 -5.464 -0.073 0.151 -0.217 RESID 284 (V): 1.004 -0.366 -6.127 1.304 0.331 0.591 RESID 285 (A): -2.443 0.352 -5.928 0.506 -0.015 0.152 RESID 286 (N): 0.510 0.152 -2.918 0.341 0.746 0.130 RESID 287 (R): 2.033 -0.069 -5.317 1.397 -0.103 0.893 RESID 288 (M): -1.138 -0.244 -7.002 2.103 1.314 0.252 RESID 289 (Q): -3.080 -0.086 -4.701 0.052 -0.359 0.460 RESID 290 (Y): 0.312 0.186 ----- 2.460 0.222 0.192 RESID 291 (P): ----- 0.030 -4.694 0.017 -0.499 ----- RESID 292 (S): 2.919 0.135 ----- -0.863 -0.529 0.203 RESID 294 (K): ----- 0.066 -6.059 -0.483 0.623 ----- RESID 295 (S): -1.737 -0.323 -1.446 -1.827 -0.180 -0.188 RESID 296 (V): 1.552 -0.050 -5.488 -0.634 -0.007 0.519 RESID 297 (G): 2.293 ----- -6.580 1.114 ----- 0.825 RESID 298 (A): -2.586 -0.170 -4.407 -0.104 -0.337 -0.186 RESID 299 (T): 1.869 -0.076 -6.360 -1.188 -0.035 0.059 RESID 300 (L): -1.299 0.070 -6.494 0.595 -0.075 0.504 RESID 301 (K): 1.313 -0.525 -6.640 -0.325 1.130 -0.103 RESID 302 (A): -1.746 0.075 -4.153 -0.367 -0.313 -0.582 RESID 303 (H): -1.932 0.582 -5.222 0.709 1.965 0.291 RESID 304 (Y): 3.724 -0.369 -3.894 0.989 1.535 1.151 RESID 305 (E): 0.506 -0.108 -7.054 -0.270 0.855 0.871 RESID 306 (R): -1.752 0.123 -6.136 -0.504 1.936 -0.189 RESID 307 (I): -4.012 -0.138 -5.447 1.278 1.461 1.170 RESID 308 (L): -4.887 0.442 -5.563 -1.658 0.752 -0.790 RESID 309 (H): 3.244 0.049 ----- 1.333 0.080 0.866 RESID 310 (P): ----- -0.411 -2.854 -5.048 -0.041 ----- RESID 311 (F): 1.044 -1.744 -4.857 2.694 -2.157 0.325 RESID 312 (E): 1.557 -0.437 -4.014 0.577 0.180 0.204 RESID 313 (V): 0.524 -0.108 -3.668 0.548 0.494 0.234 RESID 314 (Y): 2.749 -0.047 -4.903 0.108 -0.230 0.014 RESID 315 (T): -0.700 -0.278 -6.369 -1.334 0.351 0.262 RESID 316 (S): -3.387 -0.240 -4.483 2.506 1.147 -0.034 RESID 317 (G): -0.902 ----- -5.196 0.811 ----- 0.183 RESID 318 (K): -1.921 -0.079 -6.687 0.629 -0.747 0.069 RESID 319 (V): -3.380 0.132 -6.932 -0.461 1.780 -0.431 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 100 Average Difference: -0.475 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 109 Average Difference: 0.078 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 5.400 ppm Count: 100 Average Difference: 5.262 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.361 ppm Count: 104 Average Difference: -0.311 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 99 Average Difference: -0.133 +/- 1.059 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 100 Average Difference: -0.262 +/- 0.463 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 119.048 2.597 RESID 215 (R): HA 4.317 4.317 4.520 -0.203 RESID 215 (R): C 171.071 171.071 175.074 -4.003 RESID 215 (R): CA 56.297 56.297 56.228 0.069 RESID 215 (R): CB 30.757 30.757 31.860 -1.103 RESID 215 (R): H 8.454 8.454 8.387 0.067 RESID 216 (V): N 122.062 122.062 121.748 0.314 RESID 216 (V): HA 4.077 4.077 4.322 -0.245 RESID 216 (V): C 170.453 170.453 175.253 -4.800 RESID 216 (V): CA 62.586 62.586 61.527 1.059 RESID 216 (V): CB 32.944 32.944 33.254 -0.310 RESID 216 (V): H 8.260 8.260 7.880 0.380 RESID 217 (Q): N 124.542 124.542 122.770 1.772 RESID 217 (Q): HA 4.313 4.313 4.383 -0.070 RESID 217 (Q): C 170.333 170.333 175.548 -5.215 RESID 217 (Q): CA 55.957 55.957 55.506 0.451 RESID 217 (Q): CB 29.771 29.771 30.009 -0.238 RESID 217 (Q): H 8.472 8.472 8.363 0.109 RESID 218 (R): N 122.742 122.742 119.383 3.359 RESID 218 (R): HA 4.320 4.320 4.452 -0.132 RESID 218 (R): C 170.932 170.932 175.890 -4.958 RESID 218 (R): CA 56.180 56.180 55.046 1.134 RESID 218 (R): CB 30.737 30.737 31.309 -0.572 RESID 218 (R): H 8.433 8.433 8.025 0.408 RESID 219 (L): N 123.164 123.164 116.572 6.592 RESID 219 (L): HA 4.299 4.299 4.006 0.293 RESID 219 (L): C 171.956 171.956 175.179 -3.223 RESID 219 (L): CA 56.018 56.018 56.225 -0.207 RESID 219 (L): CB 42.167 42.167 40.352 1.815 RESID 219 (L): H 8.339 8.339 8.893 -0.554 RESID 220 (N): N 119.025 119.025 113.814 5.211 RESID 220 (N): HA 4.623 4.623 4.805 -0.182 RESID 220 (N): C 170.314 170.314 173.915 -3.601 RESID 220 (N): CA 53.804 53.804 52.539 1.265 RESID 220 (N): CB 38.545 38.545 40.057 -1.512 RESID 220 (N): H 8.541 8.541 7.959 0.582 RESID 221 (E): N 121.112 121.112 122.984 -1.872 RESID 221 (E): HA 4.176 4.176 4.325 -0.149 RESID 221 (E): C 171.882 171.882 176.312 -4.430 RESID 221 (E): CA 58.212 58.212 57.105 1.107 RESID 221 (E): CB 29.971 29.971 30.227 -0.256 RESID 221 (E): H 8.380 8.380 8.576 -0.196 RESID 222 (L): N 121.204 121.204 117.362 3.842 RESID 222 (L): HA 4.224 4.224 4.454 -0.230 RESID 222 (L): C 173.228 173.228 176.234 -3.006 RESID 222 (L): CA 56.860 56.860 55.062 1.798 RESID 222 (L): CB 42.070 42.070 43.726 -1.656 RESID 222 (L): H 8.114 8.114 7.710 0.404 RESID 223 (E): N 121.068 121.068 119.936 1.132 RESID 223 (E): HA 4.164 4.164 4.430 -0.266 RESID 223 (E): C 172.352 172.352 175.629 -3.277 RESID 223 (E): CA 58.261 58.261 55.550 2.711 RESID 223 (E): CB 29.909 29.909 29.871 0.038 RESID 223 (E): H 8.301 8.301 8.199 0.102 RESID 224 (A): N 123.492 123.492 129.089 -5.597 RESID 224 (A): HA 4.136 4.136 4.184 -0.048 RESID 224 (A): C 173.892 173.892 177.869 -3.977 RESID 224 (A): CA 54.749 54.749 54.348 0.401 RESID 224 (A): CB 18.823 18.823 19.364 -0.541 RESID 224 (A): H 8.276 8.276 8.611 -0.335 RESID 225 (K): N 117.881 117.881 116.919 0.962 RESID 225 (K): HA 4.151 4.151 4.346 -0.195 RESID 225 (K): C 172.906 172.906 176.099 -3.193 RESID 225 (K): CA 58.330 58.330 56.454 1.876 RESID 225 (K): CB 32.392 32.392 33.736 -1.345 RESID 225 (K): H 8.203 8.203 8.102 0.101 RESID 226 (T): N 115.404 115.404 115.313 0.091 RESID 226 (T): HA 4.003 4.003 4.429 -0.426 RESID 226 (T): C 169.899 169.899 175.431 -5.532 RESID 226 (T): CA 65.118 65.118 61.950 3.168 RESID 226 (T): CB 69.153 69.153 68.928 0.225 RESID 226 (T): H 7.959 7.959 8.346 -0.387 RESID 227 (R): N 121.500 121.500 126.211 -4.711 RESID 227 (R): HA 4.033 4.033 4.157 -0.124 RESID 227 (R): C 172.371 172.371 177.283 -4.912 RESID 227 (R): CA 58.826 58.826 58.910 -0.084 RESID 227 (R): CB 29.964 29.964 30.061 -0.097 RESID 227 (R): H 8.145 8.145 8.688 -0.543 RESID 228 (V): N 118.424 118.424 119.094 -0.670 RESID 228 (V): HA 3.789 3.789 3.601 0.188 RESID 228 (V): C 172.675 172.675 177.094 -4.419 RESID 228 (V): CA 65.835 65.835 65.148 0.687 RESID 228 (V): CB 31.967 31.967 31.082 0.885 RESID 228 (V): H 7.693 7.693 8.232 -0.539 RESID 229 (K): N 121.690 121.690 117.461 4.229 RESID 229 (K): HA 3.388 3.388 3.695 -0.307 RESID 229 (K): C 172.426 172.426 179.017 -6.591 RESID 229 (K): CA 59.579 59.579 58.023 1.556 RESID 229 (K): CB 32.353 32.353 31.289 1.064 RESID 229 (K): H 7.452 7.452 7.814 -0.362 RESID 230 (L): N 118.811 118.811 119.688 -0.877 RESID 230 (L): HA 4.081 4.081 4.300 -0.219 RESID 230 (L): C 174.169 174.169 178.350 -4.181 RESID 230 (L): CA 57.723 57.723 55.166 2.557 RESID 230 (L): CB 41.559 41.559 40.269 1.290 RESID 230 (L): H 8.124 8.124 7.541 0.583 RESID 231 (N): N 118.210 118.210 120.007 -1.797 RESID 231 (N): HA 4.541 4.541 4.260 0.281 RESID 231 (N): C 171.633 171.633 176.960 -5.327 RESID 231 (N): CA 55.957 55.957 56.579 -0.622 RESID 231 (N): CB 38.407 38.407 38.019 0.388 RESID 231 (N): H 8.471 8.471 7.780 0.691 RESID 232 (F): N 121.787 121.787 117.391 4.396 RESID 232 (F): HA 4.276 4.276 4.424 -0.148 RESID 232 (F): C 170.536 170.536 177.718 -7.182 RESID 232 (F): CA 61.899 61.899 61.136 0.763 RESID 232 (F): CB 39.803 39.803 38.424 1.379 RESID 232 (F): H 7.995 7.995 7.170 0.825 RESID 233 (L): N 118.634 118.634 120.573 -1.939 RESID 233 (L): HA 4.062 4.062 3.999 0.063 RESID 233 (L): C 172.260 172.260 178.433 -6.173 RESID 233 (L): CA 57.447 57.447 57.594 -0.147 RESID 233 (L): CB 41.709 41.709 41.196 0.513 RESID 233 (L): H 8.301 8.301 7.604 0.697 RESID 234 (D): N 119.355 119.355 119.070 0.285 RESID 234 (D): HA 4.431 4.431 4.374 0.057 RESID 234 (D): C 173.053 173.053 178.831 -5.778 RESID 234 (D): CA 57.505 57.505 57.560 -0.055 RESID 234 (D): CB 41.507 41.507 40.782 0.725 RESID 234 (D): H 8.186 8.186 7.804 0.382 RESID 235 (Q): N 118.273 118.273 119.498 -1.225 RESID 235 (Q): HA 4.029 4.029 4.112 -0.083 RESID 235 (Q): C 173.210 173.210 178.475 -5.265 RESID 235 (Q): CA 59.066 59.066 58.582 0.484 RESID 235 (Q): CB 28.658 28.658 28.946 -0.288 RESID 235 (Q): H 7.985 7.985 7.888 0.097 RESID 236 (I): N 119.891 119.891 118.908 0.983 RESID 236 (I): HA 3.302 3.302 3.820 -0.518 RESID 236 (I): C 171.836 171.836 177.024 -5.188 RESID 236 (I): CA 63.905 63.905 62.736 1.169 RESID 236 (I): CB 36.807 36.807 37.697 -0.890 RESID 236 (I): H 7.969 7.969 7.408 0.561 RESID 237 (A): N 124.290 124.290 122.885 1.405 RESID 237 (A): HA 4.187 4.187 3.999 0.188 RESID 237 (A): C 175.257 175.257 178.921 -3.664 RESID 237 (A): CA 55.957 55.957 55.198 0.759 RESID 237 (A): CB 18.126 18.126 17.928 0.198 RESID 237 (A): H 8.202 8.202 8.032 0.170 RESID 238 (K): N 119.241 119.241 118.384 0.857 RESID 238 (K): HA 4.042 4.042 4.072 -0.030 RESID 238 (K): C 173.846 173.846 178.437 -4.591 RESID 238 (K): CA 58.992 58.992 59.186 -0.194 RESID 238 (K): CB 32.298 32.298 32.403 -0.105 RESID 238 (K): H 8.264 8.264 7.598 0.666 RESID 239 (F): N 119.889 119.889 118.545 1.344 RESID 239 (F): HA 3.991 3.991 4.391 -0.400 RESID 239 (F): C 171.541 171.541 176.848 -5.307 RESID 239 (F): CA 61.034 61.034 60.130 0.904 RESID 239 (F): CB 38.849 38.849 39.717 -0.868 RESID 239 (F): H 7.962 7.962 7.655 0.307 RESID 240 (W): N 119.408 119.408 118.923 0.485 RESID 240 (W): HA 4.010 4.010 4.270 -0.260 RESID 240 (W): C 173.219 173.219 178.245 -5.026 RESID 240 (W): CA 60.877 60.877 59.785 1.093 RESID 240 (W): CB 28.500 28.500 28.947 -0.447 RESID 240 (W): H 7.941 7.941 7.869 0.072 RESID 241 (E): N 121.346 121.346 118.945 2.401 RESID 241 (E): HA 4.186 4.186 4.057 0.129 RESID 241 (E): C 175.645 175.645 178.129 -2.484 RESID 241 (E): CA 59.542 59.542 59.076 0.466 RESID 241 (E): CB 29.578 29.578 29.041 0.536 RESID 241 (E): H 8.270 8.270 8.059 0.211 RESID 242 (L): N 122.138 122.138 118.407 3.731 RESID 242 (L): HA 4.062 4.062 4.216 -0.154 RESID 242 (L): C 173.182 173.182 178.337 -5.155 RESID 242 (L): CA 57.447 57.447 56.139 1.308 RESID 242 (L): CB 41.423 41.423 42.423 -1.000 RESID 242 (L): H 7.992 7.992 7.346 0.646 RESID 243 (Q): N 114.935 114.935 116.661 -1.726 RESID 243 (Q): HA 4.084 4.084 3.830 0.254 RESID 243 (Q): C 171.024 171.024 177.344 -6.320 RESID 243 (Q): CA 54.743 54.743 56.993 -2.250 RESID 243 (Q): CB 28.419 28.419 28.694 -0.275 RESID 243 (Q): H 7.284 7.284 7.337 -0.053 RESID 244 (G): N 106.984 106.984 108.250 -1.266 RESID 244 (G): C 168.719 168.719 174.561 -5.842 RESID 244 (G): CA 45.416 45.416 44.972 0.444 RESID 244 (G): H 7.880 7.880 8.008 -0.128 RESID 245 (S): N 115.512 115.512 116.656 -1.144 RESID 245 (S): HA 4.748 4.748 4.670 0.078 RESID 245 (S): C 167.243 167.243 174.531 -7.288 RESID 245 (S): CA 55.630 55.630 57.194 -1.563 RESID 245 (S): CB 64.455 64.455 64.075 0.380 RESID 245 (S): H 7.967 7.967 7.978 -0.011 RESID 246 (S): N 115.591 115.591 117.895 -2.304 RESID 246 (S): HA 4.401 4.401 4.409 -0.008 RESID 246 (S): C 168.193 168.193 173.548 -5.355 RESID 246 (S): CA 58.054 58.054 58.559 -0.504 RESID 246 (S): CB 64.069 64.069 62.044 2.025 RESID 246 (S): H 8.366 8.366 8.487 -0.121 RESID 247 (L): N 125.274 125.274 128.210 -2.936 RESID 247 (L): HA 3.959 3.959 3.823 0.136 RESID 247 (L): C 169.743 169.743 176.280 -6.537 RESID 247 (L): CA 55.582 55.582 54.361 1.221 RESID 247 (L): CB 42.936 42.936 42.791 0.145 RESID 247 (L): H 9.053 9.053 7.645 1.408 RESID 248 (K): N 129.804 129.804 119.154 10.650 RESID 248 (K): HA 4.468 4.468 4.060 0.408 RESID 248 (K): C 169.660 169.660 174.869 -5.209 RESID 248 (K): CA 54.318 54.318 57.165 -2.847 RESID 248 (K): CB 33.226 33.226 31.153 2.073 RESID 248 (K): H 8.121 8.121 8.255 -0.134 RESID 249 (I): N 126.783 126.783 118.011 8.772 RESID 249 (I): HA 3.991 3.991 4.506 -0.515 RESID 249 (I): CA 59.083 59.083 57.743 1.339 RESID 249 (I): CB 37.635 37.635 36.335 1.300 RESID 249 (I): H 8.674 8.674 8.024 0.650 RESID 250 (P): HA 4.372 4.372 4.696 -0.324 RESID 250 (P): C 168.996 168.996 177.128 -8.132 RESID 250 (P): CA 62.193 62.193 64.009 -1.816 RESID 250 (P): CB 32.576 32.576 32.362 0.214 RESID 251 (M): N 117.438 117.438 118.516 -1.078 RESID 251 (M): HA 4.763 4.763 4.909 -0.146 RESID 251 (M): C 171.144 171.144 177.798 -6.654 RESID 251 (M): CA 53.694 53.694 54.879 -1.185 RESID 251 (M): CB 33.330 33.330 30.942 2.388 RESID 251 (M): H 8.299 8.299 7.814 0.485 RESID 252 (V): N 124.530 124.530 125.467 -0.937 RESID 252 (V): HA 4.195 4.195 3.901 0.294 RESID 252 (V): C 169.724 169.724 176.451 -6.727 RESID 252 (V): CA 61.806 61.806 65.443 -3.637 RESID 252 (V): CB 34.563 34.563 32.309 2.254 RESID 252 (V): H 8.914 8.914 8.091 0.823 RESID 253 (E): N 126.297 126.297 116.884 9.413 RESID 253 (E): HA 3.767 3.767 4.286 -0.519 RESID 253 (E): C 169.872 169.872 176.894 -7.022 RESID 253 (E): CA 57.355 57.355 57.748 -0.393 RESID 253 (E): CB 27.203 27.203 29.253 -2.050 RESID 253 (E): H 9.482 9.482 8.670 0.812 RESID 254 (R): N 107.598 107.598 116.918 -9.320 RESID 254 (R): HA 3.707 3.707 4.213 -0.506 RESID 254 (R): C 169.235 169.235 176.853 -7.618 RESID 254 (R): CA 58.105 58.105 55.913 2.192 RESID 254 (R): CB 27.337 27.337 30.399 -3.062 RESID 254 (R): H 8.651 8.651 8.152 0.499 RESID 255 (K): N 118.768 118.768 115.768 3.000 RESID 255 (K): HA 4.674 4.674 3.896 0.778 RESID 255 (K): C 169.604 169.604 175.267 -5.663 RESID 255 (K): CA 54.743 54.743 58.574 -3.831 RESID 255 (K): CB 36.392 36.392 30.478 5.914 RESID 255 (K): H 7.718 7.718 7.927 -0.209 RESID 256 (A): N 126.745 126.745 123.811 2.934 RESID 256 (A): HA 4.321 4.321 4.389 -0.068 RESID 256 (A): C 173.062 173.062 176.443 -3.381 RESID 256 (A): CA 53.341 53.341 51.742 1.599 RESID 256 (A): CB 18.347 18.347 19.601 -1.254 RESID 256 (A): H 8.762 8.762 7.728 1.034 RESID 257 (L): N 125.939 125.939 124.810 1.129 RESID 257 (L): HA 4.180 4.180 4.434 -0.254 RESID 257 (L): C 169.604 169.604 175.910 -6.306 RESID 257 (L): CA 55.245 55.245 54.474 0.771 RESID 257 (L): CB 43.351 43.351 42.141 1.210 RESID 257 (L): H 8.397 8.397 8.528 -0.131 RESID 258 (D): N 126.703 126.703 125.358 1.345 RESID 258 (D): HA 4.755 4.755 4.971 -0.216 RESID 258 (D): C 169.936 169.936 176.081 -6.145 RESID 258 (D): CA 52.370 52.370 53.510 -1.140 RESID 258 (D): CB 39.456 39.456 42.061 -2.605 RESID 258 (D): H 8.766 8.766 8.184 0.582 RESID 259 (L): N 125.336 125.336 123.549 1.787 RESID 259 (L): HA 3.981 3.981 4.174 -0.193 RESID 259 (L): C 172.352 172.352 177.232 -4.880 RESID 259 (L): CA 57.778 57.778 57.683 0.095 RESID 259 (L): CB 43.209 43.209 42.111 1.098 RESID 259 (L): H 8.116 8.116 8.269 -0.153 RESID 260 (Y): N 117.813 117.813 118.583 -0.770 RESID 260 (Y): HA 3.682 3.682 4.177 -0.495 RESID 260 (Y): C 171.089 171.089 177.716 -6.627 RESID 260 (Y): CA 61.747 61.747 62.225 -0.478 RESID 260 (Y): CB 38.406 38.406 38.120 0.286 RESID 260 (Y): H 8.477 8.477 8.437 0.040 RESID 261 (T): N 118.866 118.866 114.169 4.697 RESID 261 (T): HA 3.827 3.827 4.008 -0.181 RESID 261 (T): C 169.604 169.604 176.841 -7.237 RESID 261 (T): CA 67.637 67.637 64.978 2.659 RESID 261 (T): CB 67.215 67.215 68.580 -1.365 RESID 261 (T): H 7.916 7.916 7.915 0.001 RESID 262 (L): N 120.913 120.913 123.160 -2.247 RESID 262 (L): HA 4.379 4.379 4.088 0.291 RESID 262 (L): C 171.467 171.467 178.124 -6.657 RESID 262 (L): CA 58.716 58.716 57.928 0.788 RESID 262 (L): CB 42.050 42.050 41.259 0.791 RESID 262 (L): H 8.140 8.140 7.879 0.261 RESID 263 (H): N 116.373 116.373 118.663 -2.290 RESID 263 (H): HA 4.489 4.489 4.418 0.071 RESID 263 (H): C 171.098 171.098 177.936 -6.838 RESID 263 (H): CA 60.910 60.910 60.306 0.604 RESID 263 (H): CB 30.350 30.350 30.133 0.217 RESID 263 (H): H 8.079 8.079 8.438 -0.359 RESID 264 (R): N 119.190 119.190 118.544 0.646 RESID 264 (R): HA 3.564 3.564 3.931 -0.367 RESID 264 (R): C 173.763 173.763 178.675 -4.912 RESID 264 (R): CA 59.263 59.263 59.796 -0.533 RESID 264 (R): CB 29.798 29.798 30.131 -0.334 RESID 264 (R): H 8.242 8.242 7.422 0.820 RESID 265 (I): N 119.519 119.519 119.851 -0.332 RESID 265 (I): HA 3.510 3.510 3.704 -0.194 RESID 265 (I): C 172.260 172.260 178.304 -6.044 RESID 265 (I): CA 64.922 64.922 64.864 0.058 RESID 265 (I): CB 37.464 37.464 37.721 -0.257 RESID 265 (I): H 8.680 8.680 7.579 1.101 RESID 266 (V): N 119.176 119.176 119.155 0.021 RESID 266 (V): HA 3.055 3.055 3.167 -0.112 RESID 266 (V): C 173.616 173.616 177.863 -4.247 RESID 266 (V): CA 66.994 66.994 66.901 0.093 RESID 266 (V): CB 30.737 30.737 30.875 -0.138 RESID 266 (V): H 8.173 8.173 7.680 0.493 RESID 267 (Q): N 118.481 118.481 119.215 -0.734 RESID 267 (Q): HA 3.680 3.680 3.875 -0.195 RESID 267 (Q): C 171.080 171.080 178.762 -7.682 RESID 267 (Q): CA 59.044 59.044 58.981 0.063 RESID 267 (Q): CB 27.370 27.370 28.291 -0.921 RESID 267 (Q): H 8.205 8.205 7.669 0.536 RESID 268 (E): N 122.392 122.392 118.962 3.430 RESID 268 (E): HA 3.915 3.915 4.076 -0.161 RESID 268 (E): C 173.145 173.145 178.072 -4.927 RESID 268 (E): CA 59.541 59.541 58.422 1.119 RESID 268 (E): CB 29.541 29.541 29.547 -0.006 RESID 268 (E): H 8.096 8.096 8.026 0.070 RESID 269 (E): N 116.107 116.107 115.805 0.302 RESID 269 (E): HA 4.172 4.172 4.255 -0.083 RESID 269 (E): C 170.075 170.075 176.498 -6.423 RESID 269 (E): CA 55.508 55.508 55.487 0.021 RESID 269 (E): CB 28.751 28.751 29.610 -0.860 RESID 269 (E): H 7.553 7.553 7.556 -0.003 RESID 270 (G): N 104.662 104.662 105.643 -0.981 RESID 270 (G): C 169.549 169.549 173.822 -4.273 RESID 270 (G): CA 44.657 44.657 44.790 -0.133 RESID 270 (G): H 7.465 7.465 7.611 -0.146 RESID 271 (G): N 109.997 109.997 107.372 2.625 RESID 271 (G): C 168.682 168.682 175.179 -6.497 RESID 271 (G): CA 43.366 43.366 44.269 -0.903 RESID 271 (G): H 8.552 8.552 7.688 0.864 RESID 272 (M): N 122.785 122.785 121.115 1.670 RESID 272 (M): HA 3.193 3.193 3.899 -0.706 RESID 272 (M): C 171.430 171.430 177.649 -6.219 RESID 272 (M): CA 60.454 60.454 58.774 1.680 RESID 272 (M): CB 33.272 33.272 32.148 1.124 RESID 272 (M): H 9.315 9.315 8.727 0.588 RESID 273 (E): N 117.923 117.923 116.698 1.225 RESID 273 (E): HA 3.996 3.996 3.992 0.004 RESID 273 (E): C 173.920 173.920 179.280 -5.360 RESID 273 (E): CA 60.317 60.317 59.496 0.821 RESID 273 (E): CB 28.529 28.529 29.142 -0.613 RESID 273 (E): H 8.965 8.965 8.684 0.281 RESID 274 (Q): N 120.947 120.947 118.923 2.024 RESID 274 (Q): HA 3.715 3.715 4.130 -0.415 RESID 274 (Q): C 172.048 172.048 178.308 -6.260 RESID 274 (Q): CA 58.606 58.606 58.389 0.217 RESID 274 (Q): CB 28.441 28.441 28.106 0.335 RESID 274 (Q): H 8.502 8.502 7.879 0.623 RESID 275 (T): N 116.860 116.860 115.684 1.176 RESID 275 (T): HA 3.426 3.426 3.772 -0.346 RESID 275 (T): C 171.172 171.172 176.428 -5.256 RESID 275 (T): CA 67.372 67.372 66.502 0.870 RESID 275 (T): CB 66.884 66.884 67.680 -0.796 RESID 275 (T): H 7.837 7.837 8.140 -0.303 RESID 276 (T): N 118.811 118.811 117.590 1.221 RESID 276 (T): HA 4.239 4.239 4.430 -0.191 RESID 276 (T): C 172.362 172.362 176.211 -3.849 RESID 276 (T): CA 66.534 66.534 66.813 -0.279 RESID 276 (T): CB 68.755 68.755 68.807 -0.052 RESID 276 (T): H 8.300 8.300 7.736 0.564 RESID 277 (K): N 125.636 125.636 119.623 6.013 RESID 277 (K): HA 3.974 3.974 4.142 -0.168 RESID 277 (K): C 172.352 172.352 177.797 -5.445 RESID 277 (K): CA 60.096 60.096 58.537 1.559 RESID 277 (K): CB 32.613 32.613 32.348 0.265 RESID 277 (K): H 8.894 8.894 7.346 1.548 RESID 278 (D): N 115.675 115.675 117.810 -2.135 RESID 278 (D): HA 4.726 4.726 4.601 0.125 RESID 278 (D): C 169.060 169.060 176.482 -7.422 RESID 278 (D): CA 54.301 54.301 53.868 0.433 RESID 278 (D): CB 40.229 40.229 41.088 -0.859 RESID 278 (D): H 8.205 8.205 7.825 0.380 RESID 279 (R): N 117.481 117.481 115.903 1.578 RESID 279 (R): HA 4.261 4.261 3.978 0.283 RESID 279 (R): C 171.937 171.937 175.785 -3.848 RESID 279 (R): CA 57.171 57.171 57.840 -0.668 RESID 279 (R): CB 26.583 26.583 28.156 -1.573 RESID 279 (R): H 7.860 7.860 7.662 0.198 RESID 280 (K): N 114.580 114.580 119.902 -5.322 RESID 280 (K): HA 4.763 4.763 4.322 0.441 RESID 280 (K): C 171.522 171.522 176.574 -5.052 RESID 280 (K): CA 55.736 55.736 55.681 0.055 RESID 280 (K): CB 33.772 33.772 30.891 2.881 RESID 280 (K): H 8.639 8.639 7.697 0.942 RESID 281 (W): N 121.950 121.950 121.255 0.695 RESID 281 (W): HA 3.907 3.907 4.327 -0.420 RESID 281 (W): C 172.813 172.813 177.180 -4.367 RESID 281 (W): CA 62.138 62.138 60.322 1.816 RESID 281 (W): CB 27.205 27.205 29.646 -2.441 RESID 281 (W): H 8.054 8.054 7.848 0.206 RESID 282 (A): N 121.291 121.291 121.381 -0.090 RESID 282 (A): HA 4.254 4.254 4.191 0.063 RESID 282 (A): C 174.169 174.169 179.348 -5.179 RESID 282 (A): CA 55.165 55.165 54.812 0.353 RESID 282 (A): CB 17.947 17.947 18.289 -0.342 RESID 282 (A): H 8.646 8.646 8.197 0.449 RESID 283 (K): N 121.568 121.568 116.597 4.971 RESID 283 (K): HA 4.069 4.069 4.029 0.040 RESID 283 (K): C 173.588 173.588 178.523 -4.935 RESID 283 (K): CA 59.157 59.157 58.799 0.358 RESID 283 (K): CB 32.282 32.282 31.469 0.813 RESID 283 (K): H 7.377 7.377 8.167 -0.790 RESID 284 (V): N 120.437 120.437 119.541 0.896 RESID 284 (V): HA 3.243 3.243 3.677 -0.434 RESID 284 (V): C 171.818 171.818 177.971 -6.153 RESID 284 (V): CA 67.104 67.104 65.730 1.374 RESID 284 (V): CB 31.233 31.233 31.008 0.225 RESID 284 (V): H 7.910 7.910 7.366 0.544 RESID 285 (A): N 119.442 119.442 121.106 -1.664 RESID 285 (A): HA 4.025 4.025 3.829 0.196 RESID 285 (A): C 173.726 173.726 179.178 -5.452 RESID 285 (A): CA 55.736 55.736 55.254 0.482 RESID 285 (A): CB 18.458 18.458 18.184 0.274 RESID 285 (A): H 8.114 8.114 7.759 0.355 RESID 286 (N): N 117.215 117.215 117.032 0.183 RESID 286 (N): HA 4.578 4.578 4.507 0.071 RESID 286 (N): C 174.575 174.575 178.142 -3.567 RESID 286 (N): CA 56.729 56.729 56.383 0.346 RESID 286 (N): CB 39.401 39.401 38.662 0.739 RESID 286 (N): H 8.245 8.245 8.110 0.135 RESID 287 (R): N 121.814 121.814 117.698 4.116 RESID 287 (R): HA 4.066 4.066 4.141 -0.075 RESID 287 (R): C 172.528 172.528 176.968 -4.440 RESID 287 (R): CA 59.916 59.916 57.883 2.033 RESID 287 (R): CB 30.180 30.180 30.448 -0.268 RESID 287 (R): H 8.750 8.750 7.555 1.195 RESID 288 (M): N 117.248 117.248 117.780 -0.532 RESID 288 (M): HA 4.176 4.176 4.649 -0.473 RESID 288 (M): C 168.313 168.313 175.148 -6.835 RESID 288 (M): CA 56.453 56.453 53.877 2.576 RESID 288 (M): CB 33.441 33.441 32.689 0.752 RESID 288 (M): H 7.774 7.774 7.555 0.219 RESID 289 (Q): N 110.683 110.683 113.976 -3.293 RESID 289 (Q): HA 3.892 3.892 3.888 0.004 RESID 289 (Q): C 170.075 170.075 175.255 -5.180 RESID 289 (Q): CA 57.138 57.138 57.251 -0.113 RESID 289 (Q): CB 25.218 25.218 25.678 -0.460 RESID 289 (Q): H 7.901 7.901 7.656 0.245 RESID 290 (Y): N 118.584 118.584 119.406 -0.822 RESID 290 (Y): HA 4.894 4.894 4.475 0.419 RESID 290 (Y): CA 56.910 56.910 58.774 -1.864 RESID 290 (Y): CB 37.918 37.918 37.922 -0.005 RESID 290 (Y): H 7.913 7.913 7.808 0.105 RESID 291 (P): HA 4.510 4.510 4.237 0.273 RESID 291 (P): C 171.615 171.615 177.381 -5.766 RESID 291 (P): CA 63.043 63.043 65.051 -2.008 RESID 291 (P): CB 32.131 32.131 31.787 0.344 RESID 292 (S): N 117.068 117.068 109.739 7.329 RESID 292 (S): HA 4.740 4.740 4.051 0.689 RESID 292 (S): CA 58.109 58.109 60.083 -1.974 RESID 292 (S): CB 62.617 62.617 62.133 0.485 RESID 292 (S): H 8.594 8.594 8.494 0.100 RESID 294 (K): HA 4.224 4.224 3.929 0.295 RESID 294 (K): C 172.565 172.565 177.976 -5.411 RESID 294 (K): CA 58.109 58.109 58.665 -0.556 RESID 294 (K): CB 32.392 32.392 30.574 1.818 RESID 295 (S): N 113.901 113.901 116.734 -2.833 RESID 295 (S): HA 3.892 3.892 4.440 -0.548 RESID 295 (S): C 175.027 175.027 176.142 -1.115 RESID 295 (S): CA 59.599 59.599 60.387 -0.788 RESID 295 (S): CB 62.579 62.579 63.731 -1.152 RESID 295 (S): H 8.223 8.223 8.101 0.122 RESID 296 (V): N 122.443 122.443 122.059 0.384 RESID 296 (V): HA 3.760 3.760 3.852 -0.092 RESID 296 (V): C 172.288 172.288 177.162 -4.874 RESID 296 (V): CA 65.247 65.247 64.103 1.145 RESID 296 (V): CB 31.564 31.564 31.717 -0.153 RESID 296 (V): H 8.093 8.093 7.961 0.132 RESID 297 (G): N 109.331 109.331 107.203 2.128 RESID 297 (G): C 168.811 168.811 175.019 -6.208 RESID 297 (G): CA 48.286 48.286 47.343 0.943 RESID 297 (G): H 8.725 8.725 7.887 0.838 RESID 298 (A): N 121.568 121.568 124.014 -2.446 RESID 298 (A): HA 3.856 3.856 4.076 -0.220 RESID 298 (A): C 175.091 175.091 179.466 -4.375 RESID 298 (A): CA 54.687 54.687 54.439 0.248 RESID 298 (A): CB 18.016 18.016 18.229 -0.213 RESID 298 (A): H 7.739 7.739 7.602 0.137 RESID 299 (T): N 118.554 118.554 116.999 1.555 RESID 299 (T): HA 3.750 3.750 3.808 -0.058 RESID 299 (T): C 169.743 169.743 176.087 -6.344 RESID 299 (T): CA 66.001 66.001 67.171 -1.170 RESID 299 (T): CB 68.374 68.374 68.665 -0.291 RESID 299 (T): H 7.697 7.697 7.426 0.271 RESID 300 (L): N 120.264 120.264 120.873 -0.609 RESID 300 (L): HA 3.900 3.900 3.823 0.077 RESID 300 (L): C 171.854 171.854 178.655 -6.801 RESID 300 (L): CA 58.385 58.385 57.373 1.012 RESID 300 (L): CB 41.183 41.183 41.322 -0.140 RESID 300 (L): H 8.235 8.235 7.747 0.488 RESID 301 (K): N 120.637 120.637 119.624 1.013 RESID 301 (K): HA 1.850 1.850 2.254 -0.404 RESID 301 (K): C 171.753 171.753 178.297 -6.544 RESID 301 (K): CA 58.495 58.495 58.825 -0.330 RESID 301 (K): CB 32.464 32.464 31.336 1.128 RESID 301 (K): H 7.562 7.562 7.462 0.100 RESID 302 (A): N 118.934 118.934 120.493 -1.559 RESID 302 (A): HA 4.040 4.040 3.996 0.044 RESID 302 (A): C 175.691 175.691 179.586 -3.895 RESID 302 (A): CA 54.687 54.687 54.774 -0.087 RESID 302 (A): CB 17.685 17.685 18.334 -0.649 RESID 302 (A): H 7.042 7.042 7.586 -0.544 RESID 303 (H): N 115.831 115.831 118.146 -2.315 RESID 303 (H): HA 4.748 4.748 4.100 0.648 RESID 303 (H): C 172.906 172.906 177.862 -4.956 RESID 303 (H): CA 58.716 58.716 59.047 -0.331 RESID 303 (H): CB 31.078 31.078 30.118 0.960 RESID 303 (H): H 7.970 7.970 7.876 0.094 RESID 304 (Y): N 122.513 122.513 118.286 4.227 RESID 304 (Y): HA 3.789 3.789 4.217 -0.428 RESID 304 (Y): C 174.372 174.372 178.204 -3.832 RESID 304 (Y): CA 63.020 63.020 62.054 0.966 RESID 304 (Y): CB 39.897 39.897 38.332 1.565 RESID 304 (Y): H 9.226 9.226 8.261 0.965 RESID 305 (E): N 119.209 119.209 119.228 -0.019 RESID 305 (E): HA 4.055 4.055 4.094 -0.039 RESID 305 (E): C 172.435 172.435 179.079 -6.644 RESID 305 (E): CA 59.875 59.875 59.695 0.180 RESID 305 (E): CB 30.225 30.225 29.570 0.655 RESID 305 (E): H 8.955 8.955 8.128 0.827 RESID 306 (R): N 115.344 115.344 118.387 -3.043 RESID 306 (R): HA 4.353 4.353 4.300 0.053 RESID 306 (R): C 172.076 172.076 178.288 -6.212 RESID 306 (R): CA 58.661 58.661 58.921 -0.260 RESID 306 (R): CB 31.951 31.951 30.061 1.890 RESID 306 (R): H 7.963 7.963 8.087 -0.124 RESID 307 (I): N 113.560 113.560 117.800 -4.240 RESID 307 (I): HA 4.272 4.272 4.532 -0.260 RESID 307 (I): C 171.301 171.301 176.942 -5.641 RESID 307 (I): CA 64.037 64.037 63.150 0.887 RESID 307 (I): CB 40.427 40.427 38.675 1.752 RESID 307 (I): H 8.483 8.483 7.554 0.929 RESID 308 (L): N 116.991 116.991 120.652 -3.661 RESID 308 (L): HA 4.615 4.615 4.305 0.310 RESID 308 (L): C 173.053 173.053 178.383 -5.330 RESID 308 (L): CA 56.453 56.453 57.556 -1.103 RESID 308 (L): CB 43.376 43.376 42.695 0.681 RESID 308 (L): H 7.531 7.531 8.170 -0.639 RESID 309 (H): N 120.003 120.003 119.681 0.322 RESID 309 (H): HA 4.895 4.895 4.951 -0.056 RESID 309 (H): CA 61.036 61.036 59.735 1.301 RESID 309 (H): CB 28.143 28.143 28.357 -0.214 RESID 309 (H): H 8.995 8.995 7.975 1.020 RESID 310 (P): HA 4.025 4.025 4.325 -0.300 RESID 310 (P): C 173.856 173.856 176.299 -2.443 RESID 310 (P): CA 59.146 59.146 64.071 -4.925 RESID 310 (P): CB 31.957 31.957 31.767 0.190 RESID 311 (F): N 119.891 119.891 119.026 0.865 RESID 311 (F): HA 2.744 2.744 4.583 -1.839 RESID 311 (F): C 171.117 171.117 175.958 -4.841 RESID 311 (F): CA 59.448 59.448 56.895 2.554 RESID 311 (F): CB 38.849 38.849 41.005 -2.156 RESID 311 (F): H 7.967 7.967 7.730 0.237 RESID 312 (E): N 122.354 122.354 121.165 1.189 RESID 312 (E): HA 3.739 3.739 4.265 -0.526 RESID 312 (E): C 173.588 173.588 178.213 -4.625 RESID 312 (E): CA 58.882 58.882 58.791 0.091 RESID 312 (E): CB 28.936 28.936 29.037 -0.101 RESID 312 (E): H 8.248 8.248 8.348 -0.100 RESID 313 (V): N 119.330 119.330 119.783 -0.453 RESID 313 (V): HA 3.575 3.575 3.684 -0.109 RESID 313 (V): C 173.007 173.007 177.099 -4.092 RESID 313 (V): CA 65.614 65.614 65.550 0.064 RESID 313 (V): CB 31.895 31.895 31.640 0.256 RESID 313 (V): H 7.916 7.916 8.009 -0.093 RESID 314 (Y): N 120.958 120.958 118.751 2.207 RESID 314 (Y): HA 4.179 4.179 4.143 0.036 RESID 314 (Y): C 172.122 172.122 176.889 -4.767 RESID 314 (Y): CA 60.744 60.744 60.486 0.258 RESID 314 (Y): CB 39.361 39.361 38.721 0.640 RESID 314 (Y): H 7.397 7.397 7.330 0.067 RESID 315 (T): N 110.904 110.904 110.703 0.201 RESID 315 (T): HA 3.715 3.715 4.202 -0.487 RESID 315 (T): C 170.111 170.111 175.143 -5.032 RESID 315 (T): CA 63.885 63.885 63.401 0.484 RESID 315 (T): CB 69.201 69.201 69.551 -0.350 RESID 315 (T): H 7.851 7.851 7.641 0.210 RESID 316 (S): N 116.462 116.462 116.601 -0.139 RESID 316 (S): HA 4.261 4.261 4.605 -0.344 RESID 316 (S): C 169.678 169.678 174.956 -5.278 RESID 316 (S): CA 59.971 59.971 57.116 2.855 RESID 316 (S): CB 63.498 63.498 64.516 -1.018 RESID 316 (S): H 7.668 7.668 7.655 0.013 RESID 317 (G): N 109.331 109.331 110.808 -1.477 RESID 317 (G): C 168.452 168.452 173.870 -5.418 RESID 317 (G): CA 45.471 45.471 44.256 1.215 RESID 317 (G): H 7.915 7.915 8.674 -0.759 RESID 318 (K): N 120.383 120.383 123.249 -2.866 RESID 318 (K): HA 4.313 4.313 4.188 0.125 RESID 318 (K): C 170.333 170.333 176.618 -6.285 RESID 318 (K): CA 56.053 56.053 56.530 -0.477 RESID 318 (K): CB 33.275 33.275 31.514 1.761 RESID 318 (K): H 7.667 7.667 7.734 -0.067 RESID 319 (V): N 121.568 121.568 121.926 -0.358 RESID 319 (V): HA 4.077 4.077 4.312 -0.235 RESID 319 (V): C 169.632 169.632 176.757 -7.125 RESID 319 (V): CA 62.560 62.560 61.759 0.801 RESID 319 (V): CB 32.889 32.889 32.403 0.486 RESID 319 (V): H 8.065 8.065 8.489 -0.424 N HA C CA CB H RESID 216 (V): 0.314 -0.245 -4.800 1.059 -0.310 0.380 RESID 217 (Q): 1.772 -0.070 -5.215 0.451 -0.238 0.109 RESID 218 (R): 3.359 -0.132 -4.958 1.134 -0.572 0.408 RESID 219 (L): 6.592 0.293 -3.223 -0.207 1.815 -0.554 RESID 220 (N): 5.211 -0.182 -3.601 1.265 -1.512 0.582 RESID 221 (E): -1.872 -0.149 -4.430 1.107 -0.256 -0.196 RESID 222 (L): 3.842 -0.230 -3.006 1.798 -1.656 0.404 RESID 223 (E): 1.132 -0.266 -3.277 2.711 0.038 0.102 RESID 224 (A): -5.597 -0.048 -3.977 0.401 -0.541 -0.335 RESID 225 (K): 0.962 -0.195 -3.193 1.876 -1.345 0.101 RESID 226 (T): 0.091 -0.426 -5.532 3.168 0.225 -0.387 RESID 227 (R): -4.711 -0.124 -4.912 -0.084 -0.097 -0.543 RESID 228 (V): -0.670 0.188 -4.419 0.687 0.885 -0.539 RESID 229 (K): 4.229 -0.307 -6.591 1.556 1.064 -0.362 RESID 230 (L): -0.877 -0.219 -4.181 2.557 1.290 0.583 RESID 231 (N): -1.797 0.281 -5.327 -0.622 0.388 0.691 RESID 232 (F): 4.396 -0.148 -7.182 0.763 1.379 0.825 RESID 233 (L): -1.939 0.063 -6.173 -0.147 0.513 0.697 RESID 234 (D): 0.285 0.057 -5.778 -0.055 0.725 0.382 RESID 235 (Q): -1.225 -0.083 -5.265 0.484 -0.288 0.097 RESID 236 (I): 0.983 -0.518 -5.188 1.169 -0.890 0.561 RESID 237 (A): 1.405 0.188 -3.664 0.759 0.198 0.170 RESID 238 (K): 0.857 -0.030 -4.591 -0.194 -0.105 0.666 RESID 239 (F): 1.344 -0.400 -5.307 0.904 -0.868 0.307 RESID 240 (W): 0.485 -0.260 -5.026 1.093 -0.447 0.072 RESID 241 (E): 2.401 0.129 -2.484 0.466 0.536 0.211 RESID 242 (L): 3.731 -0.154 -5.155 1.308 -1.000 0.646 RESID 243 (Q): -1.726 0.254 -6.320 -2.250 -0.275 -0.053 RESID 244 (G): -1.266 ----- -5.842 0.444 ----- -0.128 RESID 245 (S): -1.144 0.078 -7.288 -1.563 0.380 -0.011 RESID 246 (S): -2.304 -0.008 -5.355 -0.504 2.025 -0.121 RESID 247 (L): -2.936 0.136 -6.537 1.221 0.145 1.408 RESID 248 (K): 10.650 0.408 -5.209 -2.847 2.073 -0.134 RESID 249 (I): 8.772 -0.515 ----- 1.339 1.300 0.650 RESID 250 (P): ----- -0.324 -8.132 -1.816 0.214 ----- RESID 251 (M): -1.078 -0.146 -6.654 -1.185 2.388 0.485 RESID 252 (V): -0.937 0.294 -6.727 -3.637 2.254 0.823 RESID 253 (E): 9.413 -0.519 -7.022 -0.393 -2.050 0.812 RESID 254 (R): -9.320 -0.506 -7.618 2.192 -3.062 0.499 RESID 255 (K): 3.000 0.778 -5.663 -3.831 5.914 -0.209 RESID 256 (A): 2.934 -0.068 -3.381 1.599 -1.254 1.034 RESID 257 (L): 1.129 -0.254 -6.306 0.771 1.210 -0.131 RESID 258 (D): 1.345 -0.216 -6.145 -1.140 -2.605 0.582 RESID 259 (L): 1.787 -0.193 -4.880 0.095 1.098 -0.153 RESID 260 (Y): -0.770 -0.495 -6.627 -0.478 0.286 0.040 RESID 261 (T): 4.697 -0.181 -7.237 2.659 -1.365 0.001 RESID 262 (L): -2.247 0.291 -6.657 0.788 0.791 0.261 RESID 263 (H): -2.290 0.071 -6.838 0.604 0.217 -0.359 RESID 264 (R): 0.646 -0.367 -4.912 -0.533 -0.334 0.820 RESID 265 (I): -0.332 -0.194 -6.044 0.058 -0.257 1.101 RESID 266 (V): 0.021 -0.112 -4.247 0.093 -0.138 0.493 RESID 267 (Q): -0.734 -0.195 -7.682 0.063 -0.921 0.536 RESID 268 (E): 3.430 -0.161 -4.927 1.119 -0.006 0.070 RESID 269 (E): 0.302 -0.083 -6.423 0.021 -0.860 -0.003 RESID 270 (G): -0.981 ----- -4.273 -0.133 ----- -0.146 RESID 271 (G): 2.625 ----- -6.497 -0.903 ----- 0.864 RESID 272 (M): 1.670 -0.706 -6.219 1.680 1.124 0.588 RESID 273 (E): 1.225 0.004 -5.360 0.821 -0.613 0.281 RESID 274 (Q): 2.024 -0.415 -6.260 0.217 0.335 0.623 RESID 275 (T): 1.176 -0.346 -5.256 0.870 -0.796 -0.303 RESID 276 (T): 1.221 -0.191 -3.849 -0.279 -0.052 0.564 RESID 277 (K): 6.013 -0.168 -5.445 1.559 0.265 1.548 RESID 278 (D): -2.135 0.125 -7.422 0.433 -0.859 0.380 RESID 279 (R): 1.578 0.283 -3.848 -0.668 -1.573 0.198 RESID 280 (K): -5.322 0.441 -5.052 0.055 2.881 0.942 RESID 281 (W): 0.695 -0.420 -4.367 1.816 -2.441 0.206 RESID 282 (A): -0.090 0.063 -5.179 0.353 -0.342 0.449 RESID 283 (K): 4.971 0.040 -4.935 0.358 0.813 -0.790 RESID 284 (V): 0.896 -0.434 -6.153 1.374 0.225 0.544 RESID 285 (A): -1.664 0.196 -5.452 0.482 0.274 0.355 RESID 286 (N): 0.183 0.071 -3.567 0.346 0.739 0.135 RESID 287 (R): 4.116 -0.075 -4.440 2.033 -0.268 1.195 RESID 288 (M): -0.532 -0.473 -6.835 2.576 0.752 0.219 RESID 289 (Q): -3.293 0.004 -5.180 -0.113 -0.460 0.245 RESID 290 (Y): -0.822 0.419 ----- -1.864 -0.005 0.105 RESID 291 (P): ----- 0.273 -5.766 -2.008 0.344 ----- RESID 292 (S): 7.329 0.689 ----- -1.974 0.485 0.100 RESID 294 (K): ----- 0.295 -5.411 -0.556 1.818 ----- RESID 295 (S): -2.833 -0.548 -1.115 -0.788 -1.152 0.122 RESID 296 (V): 0.384 -0.092 -4.874 1.145 -0.153 0.132 RESID 297 (G): 2.128 ----- -6.208 0.943 ----- 0.838 RESID 298 (A): -2.446 -0.220 -4.375 0.248 -0.213 0.137 RESID 299 (T): 1.555 -0.058 -6.344 -1.170 -0.291 0.271 RESID 300 (L): -0.609 0.077 -6.801 1.012 -0.140 0.488 RESID 301 (K): 1.013 -0.404 -6.544 -0.330 1.128 0.100 RESID 302 (A): -1.559 0.044 -3.895 -0.087 -0.649 -0.544 RESID 303 (H): -2.315 0.648 -4.956 -0.331 0.960 0.094 RESID 304 (Y): 4.227 -0.428 -3.832 0.966 1.565 0.965 RESID 305 (E): -0.019 -0.039 -6.644 0.180 0.655 0.827 RESID 306 (R): -3.043 0.053 -6.212 -0.260 1.890 -0.124 RESID 307 (I): -4.240 -0.260 -5.641 0.887 1.752 0.929 RESID 308 (L): -3.661 0.310 -5.330 -1.103 0.681 -0.639 RESID 309 (H): 0.322 -0.056 ----- 1.301 -0.214 1.020 RESID 310 (P): ----- -0.300 -2.443 -4.925 0.190 ----- RESID 311 (F): 0.865 -1.839 -4.841 2.554 -2.156 0.237 RESID 312 (E): 1.189 -0.526 -4.625 0.091 -0.101 -0.100 RESID 313 (V): -0.453 -0.109 -4.092 0.064 0.256 -0.093 RESID 314 (Y): 2.207 0.036 -4.767 0.258 0.640 0.067 RESID 315 (T): 0.201 -0.487 -5.032 0.484 -0.350 0.210 RESID 316 (S): -0.139 -0.344 -5.278 2.855 -1.018 0.013 RESID 317 (G): -1.477 ----- -5.418 1.215 ----- -0.759 RESID 318 (K): -2.866 0.125 -6.285 -0.477 1.761 -0.067 RESID 319 (V): -0.358 -0.235 -7.125 0.801 0.486 -0.424 DATA CS_STAT_INFO N RMS: 3.169 ppm Count: 100 Average Difference: -0.573 +/- 3.133 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 109 Average Difference: 0.077 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 5.458 ppm Count: 100 Average Difference: 5.306 +/- 1.287 ppm DATA CS_STAT_INFO CA RMS: 1.407 ppm Count: 104 Average Difference: -0.292 +/- 1.383 ppm DATA CS_STAT_INFO CB RMS: 1.258 ppm Count: 99 Average Difference: -0.133 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 100 Average Difference: -0.255 +/- 0.472 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 120.856 0.789 RESID 215 (R): HA 4.317 4.317 4.173 0.144 RESID 215 (R): C 171.071 171.071 177.769 -6.698 RESID 215 (R): CA 56.297 56.297 59.261 -2.964 RESID 215 (R): CB 30.757 30.757 29.986 0.771 RESID 215 (R): H 8.454 8.454 8.366 0.088 RESID 216 (V): N 122.062 122.062 114.828 7.234 RESID 216 (V): HA 4.077 4.077 3.866 0.211 RESID 216 (V): C 170.453 170.453 177.165 -6.712 RESID 216 (V): CA 62.586 62.586 64.832 -2.245 RESID 216 (V): CB 32.944 32.944 30.842 2.102 RESID 216 (V): H 8.260 8.260 7.970 0.290 RESID 217 (Q): N 124.542 124.542 122.100 2.442 RESID 217 (Q): HA 4.313 4.313 4.133 0.180 RESID 217 (Q): C 170.333 170.333 176.461 -6.128 RESID 217 (Q): CA 55.957 55.957 57.215 -1.258 RESID 217 (Q): CB 29.771 29.771 28.947 0.824 RESID 217 (Q): H 8.472 8.472 7.850 0.622 RESID 218 (R): N 122.742 122.742 120.965 1.777 RESID 218 (R): HA 4.320 4.320 4.360 -0.040 RESID 218 (R): C 170.932 170.932 174.698 -3.766 RESID 218 (R): CA 56.180 56.180 55.364 0.816 RESID 218 (R): CB 30.737 30.737 29.552 1.185 RESID 218 (R): H 8.433 8.433 7.702 0.731 RESID 219 (L): N 123.164 123.164 125.685 -2.521 RESID 219 (L): HA 4.299 4.299 4.539 -0.240 RESID 219 (L): C 171.956 171.956 176.297 -4.341 RESID 219 (L): CA 56.018 56.018 53.554 2.464 RESID 219 (L): CB 42.167 42.167 41.148 1.019 RESID 219 (L): H 8.339 8.339 7.967 0.372 RESID 220 (N): N 119.025 119.025 122.827 -3.802 RESID 220 (N): HA 4.623 4.623 4.993 -0.370 RESID 220 (N): C 170.314 170.314 173.462 -3.148 RESID 220 (N): CA 53.804 53.804 52.736 1.068 RESID 220 (N): CB 38.545 38.545 41.826 -3.281 RESID 220 (N): H 8.541 8.541 8.380 0.161 RESID 221 (E): N 121.112 121.112 120.323 0.789 RESID 221 (E): HA 4.176 4.176 4.695 -0.519 RESID 221 (E): C 171.882 171.882 175.866 -3.984 RESID 221 (E): CA 58.212 58.212 57.152 1.060 RESID 221 (E): CB 29.971 29.971 31.267 -1.296 RESID 221 (E): H 8.380 8.380 8.807 -0.427 RESID 222 (L): N 121.204 121.204 117.578 3.626 RESID 222 (L): HA 4.224 4.224 4.523 -0.299 RESID 222 (L): C 173.228 173.228 177.028 -3.800 RESID 222 (L): CA 56.860 56.860 55.510 1.350 RESID 222 (L): CB 42.070 42.070 43.663 -1.593 RESID 222 (L): H 8.114 8.114 8.259 -0.145 RESID 223 (E): N 121.068 121.068 120.334 0.734 RESID 223 (E): HA 4.164 4.164 4.454 -0.290 RESID 223 (E): C 172.352 172.352 174.938 -2.586 RESID 223 (E): CA 58.261 58.261 56.377 1.884 RESID 223 (E): CB 29.909 29.909 32.237 -2.328 RESID 223 (E): H 8.301 8.301 8.121 0.180 RESID 224 (A): N 123.492 123.492 121.331 2.161 RESID 224 (A): HA 4.136 4.136 4.503 -0.367 RESID 224 (A): C 173.892 173.892 175.640 -1.748 RESID 224 (A): CA 54.749 54.749 52.558 2.191 RESID 224 (A): CB 18.823 18.823 18.605 0.218 RESID 224 (A): H 8.276 8.276 7.981 0.295 RESID 225 (K): N 117.881 117.881 119.990 -2.109 RESID 225 (K): HA 4.151 4.151 4.325 -0.174 RESID 225 (K): C 172.906 172.906 175.850 -2.944 RESID 225 (K): CA 58.330 58.330 56.576 1.754 RESID 225 (K): CB 32.392 32.392 32.654 -0.262 RESID 225 (K): H 8.203 8.203 8.258 -0.055 RESID 226 (T): N 115.404 115.404 113.377 2.027 RESID 226 (T): HA 4.003 4.003 4.353 -0.350 RESID 226 (T): C 169.899 169.899 174.826 -4.927 RESID 226 (T): CA 65.118 65.118 61.742 3.376 RESID 226 (T): CB 69.153 69.153 69.433 -0.280 RESID 226 (T): H 7.959 7.959 7.844 0.115 RESID 227 (R): N 121.500 121.500 125.713 -4.213 RESID 227 (R): HA 4.033 4.033 4.302 -0.269 RESID 227 (R): C 172.371 172.371 176.729 -4.358 RESID 227 (R): CA 58.826 58.826 56.785 2.041 RESID 227 (R): CB 29.964 29.964 31.369 -1.405 RESID 227 (R): H 8.145 8.145 8.416 -0.271 RESID 228 (V): N 118.424 118.424 120.448 -2.024 RESID 228 (V): HA 3.789 3.789 3.819 -0.030 RESID 228 (V): C 172.675 172.675 177.642 -4.967 RESID 228 (V): CA 65.835 65.835 64.918 0.917 RESID 228 (V): CB 31.967 31.967 31.576 0.391 RESID 228 (V): H 7.693 7.693 8.431 -0.738 RESID 229 (K): N 121.690 121.690 118.643 3.047 RESID 229 (K): HA 3.388 3.388 4.144 -0.756 RESID 229 (K): C 172.426 172.426 178.738 -6.312 RESID 229 (K): CA 59.579 59.579 58.644 0.935 RESID 229 (K): CB 32.353 32.353 31.706 0.647 RESID 229 (K): H 7.452 7.452 8.024 -0.572 RESID 230 (L): N 118.811 118.811 119.989 -1.178 RESID 230 (L): HA 4.081 4.081 4.449 -0.368 RESID 230 (L): C 174.169 174.169 178.168 -3.999 RESID 230 (L): CA 57.723 57.723 56.106 1.617 RESID 230 (L): CB 41.559 41.559 40.567 0.992 RESID 230 (L): H 8.124 8.124 7.914 0.210 RESID 231 (N): N 118.210 118.210 119.273 -1.063 RESID 231 (N): HA 4.541 4.541 4.595 -0.054 RESID 231 (N): C 171.633 171.633 177.294 -5.661 RESID 231 (N): CA 55.957 55.957 56.307 -0.350 RESID 231 (N): CB 38.407 38.407 38.512 -0.105 RESID 231 (N): H 8.471 8.471 7.915 0.556 RESID 232 (F): N 121.787 121.787 118.443 3.344 RESID 232 (F): HA 4.276 4.276 4.356 -0.080 RESID 232 (F): C 170.536 170.536 176.834 -6.298 RESID 232 (F): CA 61.899 61.899 59.881 2.018 RESID 232 (F): CB 39.803 39.803 38.200 1.603 RESID 232 (F): H 7.995 7.995 7.978 0.017 RESID 233 (L): N 118.634 118.634 121.509 -2.875 RESID 233 (L): HA 4.062 4.062 3.442 0.620 RESID 233 (L): C 172.260 172.260 178.314 -6.054 RESID 233 (L): CA 57.447 57.447 57.513 -0.066 RESID 233 (L): CB 41.709 41.709 40.719 0.990 RESID 233 (L): H 8.301 8.301 7.238 1.063 RESID 234 (D): N 119.355 119.355 119.213 0.142 RESID 234 (D): HA 4.431 4.431 4.266 0.165 RESID 234 (D): C 173.053 173.053 178.656 -5.603 RESID 234 (D): CA 57.505 57.505 58.376 -0.871 RESID 234 (D): CB 41.507 41.507 40.519 0.988 RESID 234 (D): H 8.186 8.186 7.642 0.544 RESID 235 (Q): N 118.273 118.273 119.267 -0.994 RESID 235 (Q): HA 4.029 4.029 4.055 -0.026 RESID 235 (Q): C 173.210 173.210 178.697 -5.487 RESID 235 (Q): CA 59.066 59.066 58.751 0.315 RESID 235 (Q): CB 28.658 28.658 28.932 -0.274 RESID 235 (Q): H 7.985 7.985 7.875 0.110 RESID 236 (I): N 119.891 119.891 119.095 0.796 RESID 236 (I): HA 3.302 3.302 3.727 -0.425 RESID 236 (I): C 171.836 171.836 176.816 -4.980 RESID 236 (I): CA 63.905 63.905 62.427 1.478 RESID 236 (I): CB 36.807 36.807 37.586 -0.779 RESID 236 (I): H 7.969 7.969 7.711 0.258 RESID 237 (A): N 124.290 124.290 123.378 0.912 RESID 237 (A): HA 4.187 4.187 3.953 0.234 RESID 237 (A): C 175.257 175.257 178.613 -3.356 RESID 237 (A): CA 55.957 55.957 55.126 0.831 RESID 237 (A): CB 18.126 18.126 18.020 0.106 RESID 237 (A): H 8.202 8.202 7.719 0.483 RESID 238 (K): N 119.241 119.241 118.116 1.125 RESID 238 (K): HA 4.042 4.042 4.072 -0.029 RESID 238 (K): C 173.846 173.846 178.101 -4.255 RESID 238 (K): CA 58.992 58.992 58.804 0.188 RESID 238 (K): CB 32.298 32.298 32.429 -0.132 RESID 238 (K): H 8.264 8.264 7.648 0.616 RESID 239 (F): N 119.889 119.889 117.853 2.036 RESID 239 (F): HA 3.991 3.991 4.274 -0.283 RESID 239 (F): C 171.541 171.541 175.507 -3.966 RESID 239 (F): CA 61.034 61.034 59.662 1.372 RESID 239 (F): CB 38.849 38.849 39.710 -0.861 RESID 239 (F): H 7.962 7.962 7.549 0.413 RESID 240 (W): N 119.408 119.408 117.163 2.245 RESID 240 (W): HA 4.010 4.010 4.646 -0.636 RESID 240 (W): C 173.219 173.219 176.504 -3.285 RESID 240 (W): CA 60.877 60.877 56.892 3.985 RESID 240 (W): CB 28.500 28.500 30.502 -2.002 RESID 240 (W): H 7.941 7.941 7.585 0.356 RESID 241 (E): N 121.346 121.346 117.970 3.376 RESID 241 (E): HA 4.186 4.186 3.801 0.385 RESID 241 (E): C 175.645 175.645 177.980 -2.335 RESID 241 (E): CA 59.542 59.542 58.851 0.691 RESID 241 (E): CB 29.578 29.578 28.552 1.026 RESID 241 (E): H 8.270 8.270 8.718 -0.448 RESID 242 (L): N 122.138 122.138 119.856 2.282 RESID 242 (L): HA 4.062 4.062 4.260 -0.198 RESID 242 (L): C 173.182 173.182 178.285 -5.103 RESID 242 (L): CA 57.447 57.447 56.467 0.980 RESID 242 (L): CB 41.423 41.423 42.460 -1.037 RESID 242 (L): H 7.992 7.992 7.978 0.014 RESID 243 (Q): N 114.935 114.935 118.626 -3.691 RESID 243 (Q): HA 4.084 4.084 4.277 -0.193 RESID 243 (Q): C 171.024 171.024 176.947 -5.923 RESID 243 (Q): CA 54.743 54.743 54.972 -0.229 RESID 243 (Q): CB 28.419 28.419 26.599 1.820 RESID 243 (Q): H 7.284 7.284 7.657 -0.373 RESID 244 (G): N 106.984 106.984 109.348 -2.364 RESID 244 (G): C 168.719 168.719 174.600 -5.881 RESID 244 (G): CA 45.416 45.416 45.619 -0.203 RESID 244 (G): H 7.880 7.880 7.949 -0.069 RESID 245 (S): N 115.512 115.512 120.161 -4.649 RESID 245 (S): HA 4.748 4.748 4.249 0.499 RESID 245 (S): C 167.243 167.243 173.983 -6.740 RESID 245 (S): CA 55.630 55.630 58.346 -2.716 RESID 245 (S): CB 64.455 64.455 63.302 1.153 RESID 245 (S): H 7.967 7.967 8.204 -0.237 RESID 246 (S): N 115.591 115.591 121.767 -6.176 RESID 246 (S): HA 4.401 4.401 4.331 0.070 RESID 246 (S): C 168.193 168.193 174.592 -6.399 RESID 246 (S): CA 58.054 58.054 58.124 -0.070 RESID 246 (S): CB 64.069 64.069 63.030 1.039 RESID 246 (S): H 8.366 8.366 8.461 -0.095 RESID 247 (L): N 125.274 125.274 129.191 -3.917 RESID 247 (L): HA 3.959 3.959 4.144 -0.185 RESID 247 (L): C 169.743 169.743 177.323 -7.580 RESID 247 (L): CA 55.582 55.582 55.384 0.198 RESID 247 (L): CB 42.936 42.936 42.573 0.363 RESID 247 (L): H 9.053 9.053 7.921 1.132 RESID 248 (K): N 129.804 129.804 119.064 10.740 RESID 248 (K): HA 4.468 4.468 3.999 0.469 RESID 248 (K): C 169.660 169.660 174.726 -5.066 RESID 248 (K): CA 54.318 54.318 57.120 -2.802 RESID 248 (K): CB 33.226 33.226 31.377 1.849 RESID 248 (K): H 8.121 8.121 8.580 -0.459 RESID 249 (I): N 126.783 126.783 117.699 9.084 RESID 249 (I): HA 3.991 3.991 4.450 -0.459 RESID 249 (I): CA 59.083 59.083 56.950 2.133 RESID 249 (I): CB 37.635 37.635 36.434 1.202 RESID 249 (I): H 8.674 8.674 8.059 0.615 RESID 250 (P): HA 4.372 4.372 4.448 -0.076 RESID 250 (P): C 168.996 168.996 177.246 -8.250 RESID 250 (P): CA 62.193 62.193 63.632 -1.439 RESID 250 (P): CB 32.576 32.576 32.490 0.086 RESID 251 (M): N 117.438 117.438 120.342 -2.904 RESID 251 (M): HA 4.763 4.763 4.900 -0.137 RESID 251 (M): C 171.144 171.144 176.884 -5.740 RESID 251 (M): CA 53.694 53.694 53.515 0.179 RESID 251 (M): CB 33.330 33.330 30.804 2.526 RESID 251 (M): H 8.299 8.299 8.018 0.281 RESID 252 (V): N 124.530 124.530 124.256 0.274 RESID 252 (V): HA 4.195 4.195 3.686 0.509 RESID 252 (V): C 169.724 169.724 176.334 -6.610 RESID 252 (V): CA 61.806 61.806 66.060 -4.254 RESID 252 (V): CB 34.563 34.563 32.337 2.227 RESID 252 (V): H 8.914 8.914 7.740 1.174 RESID 253 (E): N 126.297 126.297 116.901 9.396 RESID 253 (E): HA 3.767 3.767 4.078 -0.311 RESID 253 (E): C 169.872 169.872 179.002 -9.130 RESID 253 (E): CA 57.355 57.355 58.987 -1.632 RESID 253 (E): CB 27.203 27.203 28.578 -1.375 RESID 253 (E): H 9.482 9.482 8.654 0.828 RESID 254 (R): N 107.598 107.598 117.637 -10.039 RESID 254 (R): HA 3.707 3.707 4.232 -0.525 RESID 254 (R): C 169.235 169.235 175.945 -6.710 RESID 254 (R): CA 58.105 58.105 55.989 2.116 RESID 254 (R): CB 27.337 27.337 30.248 -2.911 RESID 254 (R): H 8.651 8.651 8.087 0.564 RESID 255 (K): N 118.768 118.768 115.156 3.612 RESID 255 (K): HA 4.674 4.674 3.915 0.759 RESID 255 (K): C 169.604 169.604 174.714 -5.110 RESID 255 (K): CA 54.743 54.743 56.972 -2.229 RESID 255 (K): CB 36.392 36.392 29.197 7.195 RESID 255 (K): H 7.718 7.718 7.674 0.044 RESID 256 (A): N 126.745 126.745 117.587 9.158 RESID 256 (A): HA 4.321 4.321 4.839 -0.518 RESID 256 (A): C 173.062 173.062 175.089 -2.027 RESID 256 (A): CA 53.341 53.341 50.329 3.012 RESID 256 (A): CB 18.347 18.347 22.814 -4.467 RESID 256 (A): H 8.762 8.762 7.311 1.451 RESID 257 (L): N 125.939 125.939 119.358 6.581 RESID 257 (L): HA 4.180 4.180 4.713 -0.533 RESID 257 (L): C 169.604 169.604 175.218 -5.614 RESID 257 (L): CA 55.245 55.245 54.191 1.054 RESID 257 (L): CB 43.351 43.351 43.203 0.148 RESID 257 (L): H 8.397 8.397 8.219 0.178 RESID 258 (D): N 126.703 126.703 124.338 2.365 RESID 258 (D): HA 4.755 4.755 5.252 -0.497 RESID 258 (D): C 169.936 169.936 176.586 -6.650 RESID 258 (D): CA 52.370 52.370 52.939 -0.569 RESID 258 (D): CB 39.456 39.456 40.878 -1.422 RESID 258 (D): H 8.766 8.766 8.688 0.078 RESID 259 (L): N 125.336 125.336 122.595 2.741 RESID 259 (L): HA 3.981 3.981 4.190 -0.209 RESID 259 (L): C 172.352 172.352 177.529 -5.177 RESID 259 (L): CA 57.778 57.778 57.687 0.091 RESID 259 (L): CB 43.209 43.209 41.978 1.231 RESID 259 (L): H 8.116 8.116 8.023 0.093 RESID 260 (Y): N 117.813 117.813 119.806 -1.993 RESID 260 (Y): HA 3.682 3.682 4.549 -0.867 RESID 260 (Y): C 171.089 171.089 177.785 -6.696 RESID 260 (Y): CA 61.747 61.747 62.749 -1.002 RESID 260 (Y): CB 38.406 38.406 38.085 0.321 RESID 260 (Y): H 8.477 8.477 8.720 -0.243 RESID 261 (T): N 118.866 118.866 113.863 5.003 RESID 261 (T): HA 3.827 3.827 3.847 -0.020 RESID 261 (T): C 169.604 169.604 176.494 -6.890 RESID 261 (T): CA 67.637 67.637 65.476 2.161 RESID 261 (T): CB 67.215 67.215 68.581 -1.366 RESID 261 (T): H 7.916 7.916 7.956 -0.040 RESID 262 (L): N 120.913 120.913 122.542 -1.629 RESID 262 (L): HA 4.379 4.379 4.030 0.349 RESID 262 (L): C 171.467 171.467 177.742 -6.275 RESID 262 (L): CA 58.716 58.716 58.087 0.629 RESID 262 (L): CB 42.050 42.050 41.891 0.159 RESID 262 (L): H 8.140 8.140 7.862 0.278 RESID 263 (H): N 116.373 116.373 118.893 -2.520 RESID 263 (H): HA 4.489 4.489 4.439 0.050 RESID 263 (H): C 171.098 171.098 177.746 -6.648 RESID 263 (H): CA 60.910 60.910 60.254 0.656 RESID 263 (H): CB 30.350 30.350 30.331 0.019 RESID 263 (H): H 8.079 8.079 8.402 -0.323 RESID 264 (R): N 119.190 119.190 119.642 -0.452 RESID 264 (R): HA 3.564 3.564 3.928 -0.364 RESID 264 (R): C 173.763 173.763 178.511 -4.748 RESID 264 (R): CA 59.263 59.263 59.318 -0.055 RESID 264 (R): CB 29.798 29.798 29.880 -0.082 RESID 264 (R): H 8.242 8.242 7.730 0.512 RESID 265 (I): N 119.519 119.519 120.470 -0.951 RESID 265 (I): HA 3.510 3.510 3.577 -0.067 RESID 265 (I): C 172.260 172.260 177.896 -5.636 RESID 265 (I): CA 64.922 64.922 65.389 -0.467 RESID 265 (I): CB 37.464 37.464 37.808 -0.344 RESID 265 (I): H 8.680 8.680 8.061 0.619 RESID 266 (V): N 119.176 119.176 118.539 0.637 RESID 266 (V): HA 3.055 3.055 3.193 -0.138 RESID 266 (V): C 173.616 173.616 178.075 -4.459 RESID 266 (V): CA 66.994 66.994 66.116 0.878 RESID 266 (V): CB 30.737 30.737 30.281 0.456 RESID 266 (V): H 8.173 8.173 7.628 0.545 RESID 267 (Q): N 118.481 118.481 119.576 -1.095 RESID 267 (Q): HA 3.680 3.680 3.831 -0.151 RESID 267 (Q): C 171.080 171.080 178.740 -7.660 RESID 267 (Q): CA 59.044 59.044 59.072 -0.028 RESID 267 (Q): CB 27.370 27.370 28.371 -1.001 RESID 267 (Q): H 8.205 8.205 7.756 0.449 RESID 268 (E): N 122.392 122.392 118.221 4.171 RESID 268 (E): HA 3.915 3.915 4.079 -0.164 RESID 268 (E): C 173.145 173.145 178.047 -4.902 RESID 268 (E): CA 59.541 59.541 58.127 1.414 RESID 268 (E): CB 29.541 29.541 29.532 0.009 RESID 268 (E): H 8.096 8.096 7.925 0.171 RESID 269 (E): N 116.107 116.107 116.918 -0.811 RESID 269 (E): HA 4.172 4.172 4.295 -0.123 RESID 269 (E): C 170.075 170.075 176.627 -6.552 RESID 269 (E): CA 55.508 55.508 55.235 0.273 RESID 269 (E): CB 28.751 28.751 29.252 -0.501 RESID 269 (E): H 7.553 7.553 7.724 -0.171 RESID 270 (G): N 104.662 104.662 106.784 -2.122 RESID 270 (G): C 169.549 169.549 173.957 -4.408 RESID 270 (G): CA 44.657 44.657 44.844 -0.187 RESID 270 (G): H 7.465 7.465 7.706 -0.241 RESID 271 (G): N 109.997 109.997 106.322 3.675 RESID 271 (G): C 168.682 168.682 174.219 -5.537 RESID 271 (G): CA 43.366 43.366 44.264 -0.898 RESID 271 (G): H 8.552 8.552 7.654 0.898 RESID 272 (M): N 122.785 122.785 121.059 1.726 RESID 272 (M): HA 3.193 3.193 4.101 -0.908 RESID 272 (M): C 171.430 171.430 177.454 -6.024 RESID 272 (M): CA 60.454 60.454 59.627 0.827 RESID 272 (M): CB 33.272 33.272 32.663 0.609 RESID 272 (M): H 9.315 9.315 8.739 0.576 RESID 273 (E): N 117.923 117.923 117.295 0.628 RESID 273 (E): HA 3.996 3.996 4.009 -0.013 RESID 273 (E): C 173.920 173.920 179.117 -5.197 RESID 273 (E): CA 60.317 60.317 59.595 0.722 RESID 273 (E): CB 28.529 28.529 28.818 -0.289 RESID 273 (E): H 8.965 8.965 8.518 0.447 RESID 274 (Q): N 120.947 120.947 118.746 2.201 RESID 274 (Q): HA 3.715 3.715 4.163 -0.448 RESID 274 (Q): C 172.048 172.048 178.398 -6.350 RESID 274 (Q): CA 58.606 58.606 58.511 0.095 RESID 274 (Q): CB 28.441 28.441 28.366 0.076 RESID 274 (Q): H 8.502 8.502 7.831 0.671 RESID 275 (T): N 116.860 116.860 116.299 0.561 RESID 275 (T): HA 3.426 3.426 3.870 -0.444 RESID 275 (T): C 171.172 171.172 176.483 -5.311 RESID 275 (T): CA 67.372 67.372 66.749 0.624 RESID 275 (T): CB 66.884 66.884 67.749 -0.865 RESID 275 (T): H 7.837 7.837 8.358 -0.521 RESID 276 (T): N 118.811 118.811 117.563 1.248 RESID 276 (T): HA 4.239 4.239 4.461 -0.222 RESID 276 (T): C 172.362 172.362 177.030 -4.668 RESID 276 (T): CA 66.534 66.534 66.796 -0.262 RESID 276 (T): CB 68.755 68.755 68.709 0.046 RESID 276 (T): H 8.300 8.300 8.012 0.288 RESID 277 (K): N 125.636 125.636 121.434 4.202 RESID 277 (K): HA 3.974 3.974 4.118 -0.144 RESID 277 (K): C 172.352 172.352 177.795 -5.443 RESID 277 (K): CA 60.096 60.096 58.973 1.123 RESID 277 (K): CB 32.613 32.613 32.603 0.010 RESID 277 (K): H 8.894 8.894 7.730 1.164 RESID 278 (D): N 115.675 115.675 116.227 -0.552 RESID 278 (D): HA 4.726 4.726 4.638 0.088 RESID 278 (D): C 169.060 169.060 175.033 -5.973 RESID 278 (D): CA 54.301 54.301 53.739 0.562 RESID 278 (D): CB 40.229 40.229 41.416 -1.187 RESID 278 (D): H 8.205 8.205 7.764 0.441 RESID 279 (R): N 117.481 117.481 117.742 -0.261 RESID 279 (R): HA 4.261 4.261 3.994 0.267 RESID 279 (R): C 171.937 171.937 175.354 -3.417 RESID 279 (R): CA 57.171 57.171 57.438 -0.267 RESID 279 (R): CB 26.583 26.583 27.738 -1.155 RESID 279 (R): H 7.860 7.860 7.584 0.276 RESID 280 (K): N 114.580 114.580 117.568 -2.988 RESID 280 (K): HA 4.763 4.763 4.510 0.253 RESID 280 (K): C 171.522 171.522 176.754 -5.232 RESID 280 (K): CA 55.736 55.736 55.587 0.149 RESID 280 (K): CB 33.772 33.772 33.087 0.685 RESID 280 (K): H 8.639 8.639 8.226 0.413 RESID 281 (W): N 121.950 121.950 121.514 0.436 RESID 281 (W): HA 3.907 3.907 4.213 -0.306 RESID 281 (W): C 172.813 172.813 177.670 -4.857 RESID 281 (W): CA 62.138 62.138 61.594 0.544 RESID 281 (W): CB 27.205 27.205 28.756 -1.551 RESID 281 (W): H 8.054 8.054 8.415 -0.361 RESID 282 (A): N 121.291 121.291 122.328 -1.037 RESID 282 (A): HA 4.254 4.254 3.974 0.281 RESID 282 (A): C 174.169 174.169 179.384 -5.215 RESID 282 (A): CA 55.165 55.165 55.142 0.024 RESID 282 (A): CB 17.947 17.947 18.108 -0.161 RESID 282 (A): H 8.646 8.646 8.644 0.002 RESID 283 (K): N 121.568 121.568 118.657 2.911 RESID 283 (K): HA 4.069 4.069 4.036 0.033 RESID 283 (K): C 173.588 173.588 178.824 -5.236 RESID 283 (K): CA 59.157 59.157 59.052 0.105 RESID 283 (K): CB 32.282 32.282 31.908 0.374 RESID 283 (K): H 7.377 7.377 7.763 -0.386 RESID 284 (V): N 120.437 120.437 119.960 0.477 RESID 284 (V): HA 3.243 3.243 3.475 -0.233 RESID 284 (V): C 171.818 171.818 177.716 -5.898 RESID 284 (V): CA 67.104 67.104 66.319 0.785 RESID 284 (V): CB 31.233 31.233 31.158 0.075 RESID 284 (V): H 7.910 7.910 7.830 0.080 RESID 285 (A): N 119.442 119.442 121.470 -2.028 RESID 285 (A): HA 4.025 4.025 3.394 0.631 RESID 285 (A): C 173.726 173.726 179.401 -5.675 RESID 285 (A): CA 55.736 55.736 55.233 0.502 RESID 285 (A): CB 18.458 18.458 18.272 0.186 RESID 285 (A): H 8.114 8.114 8.009 0.105 RESID 286 (N): N 117.215 117.215 116.195 1.020 RESID 286 (N): HA 4.578 4.578 4.564 0.014 RESID 286 (N): C 174.575 174.575 178.239 -3.664 RESID 286 (N): CA 56.729 56.729 55.498 1.231 RESID 286 (N): CB 39.401 39.401 38.554 0.847 RESID 286 (N): H 8.245 8.245 7.797 0.448 RESID 287 (R): N 121.814 121.814 119.236 2.578 RESID 287 (R): HA 4.066 4.066 4.119 -0.053 RESID 287 (R): C 172.528 172.528 177.086 -4.558 RESID 287 (R): CA 59.916 59.916 57.660 2.256 RESID 287 (R): CB 30.180 30.180 30.176 0.004 RESID 287 (R): H 8.750 8.750 8.048 0.702 RESID 288 (M): N 117.248 117.248 118.352 -1.104 RESID 288 (M): HA 4.176 4.176 4.698 -0.522 RESID 288 (M): C 168.313 168.313 175.331 -7.018 RESID 288 (M): CA 56.453 56.453 53.364 3.089 RESID 288 (M): CB 33.441 33.441 32.364 1.077 RESID 288 (M): H 7.774 7.774 7.542 0.232 RESID 289 (Q): N 110.683 110.683 115.741 -5.058 RESID 289 (Q): HA 3.892 3.892 3.958 -0.066 RESID 289 (Q): C 170.075 170.075 174.552 -4.477 RESID 289 (Q): CA 57.138 57.138 57.048 0.090 RESID 289 (Q): CB 25.218 25.218 25.877 -0.659 RESID 289 (Q): H 7.901 7.901 7.733 0.168 RESID 290 (Y): N 118.584 118.584 118.804 -0.220 RESID 290 (Y): HA 4.894 4.894 4.631 0.263 RESID 290 (Y): CA 56.910 56.910 56.692 0.218 RESID 290 (Y): CB 37.918 37.918 38.218 -0.300 RESID 290 (Y): H 7.913 7.913 8.023 -0.110 RESID 291 (P): HA 4.510 4.510 4.329 0.181 RESID 291 (P): C 171.615 171.615 176.815 -5.200 RESID 291 (P): CA 63.043 63.043 64.065 -1.022 RESID 291 (P): CB 32.131 32.131 31.962 0.169 RESID 292 (S): N 117.068 117.068 115.226 1.842 RESID 292 (S): HA 4.740 4.740 4.540 0.200 RESID 292 (S): CA 58.109 58.109 57.944 0.165 RESID 292 (S): CB 62.617 62.617 64.367 -1.750 RESID 292 (S): H 8.594 8.594 8.387 0.207 RESID 294 (K): HA 4.224 4.224 4.390 -0.166 RESID 294 (K): C 172.565 172.565 176.568 -4.003 RESID 294 (K): CA 58.109 58.109 57.019 1.090 RESID 294 (K): CB 32.392 32.392 33.212 -0.820 RESID 295 (S): N 113.901 113.901 117.467 -3.566 RESID 295 (S): HA 3.892 3.892 4.279 -0.387 RESID 295 (S): C 175.027 175.027 176.315 -1.288 RESID 295 (S): CA 59.599 59.599 61.064 -1.465 RESID 295 (S): CB 62.579 62.579 62.779 -0.200 RESID 295 (S): H 8.223 8.223 8.468 -0.245 RESID 296 (V): N 122.443 122.443 116.816 5.627 RESID 296 (V): HA 3.760 3.760 3.944 -0.184 RESID 296 (V): C 172.288 172.288 177.862 -5.574 RESID 296 (V): CA 65.247 65.247 65.077 0.170 RESID 296 (V): CB 31.564 31.564 31.248 0.316 RESID 296 (V): H 8.093 8.093 8.039 0.054 RESID 297 (G): N 109.331 109.331 107.912 1.419 RESID 297 (G): C 168.811 168.811 175.382 -6.571 RESID 297 (G): CA 48.286 48.286 46.858 1.428 RESID 297 (G): H 8.725 8.725 7.662 1.062 RESID 298 (A): N 121.568 121.568 124.333 -2.765 RESID 298 (A): HA 3.856 3.856 4.014 -0.158 RESID 298 (A): C 175.091 175.091 179.605 -4.514 RESID 298 (A): CA 54.687 54.687 54.890 -0.203 RESID 298 (A): CB 18.016 18.016 18.285 -0.269 RESID 298 (A): H 7.739 7.739 7.940 -0.201 RESID 299 (T): N 118.554 118.554 116.422 2.132 RESID 299 (T): HA 3.750 3.750 3.906 -0.156 RESID 299 (T): C 169.743 169.743 177.073 -7.330 RESID 299 (T): CA 66.001 66.001 66.705 -0.704 RESID 299 (T): CB 68.374 68.374 68.807 -0.433 RESID 299 (T): H 7.697 7.697 7.867 -0.170 RESID 300 (L): N 120.264 120.264 122.282 -2.018 RESID 300 (L): HA 3.900 3.900 4.220 -0.320 RESID 300 (L): C 171.854 171.854 178.570 -6.716 RESID 300 (L): CA 58.385 58.385 57.822 0.563 RESID 300 (L): CB 41.183 41.183 41.724 -0.541 RESID 300 (L): H 8.235 8.235 7.799 0.436 RESID 301 (K): N 120.637 120.637 119.184 1.453 RESID 301 (K): HA 1.850 1.850 2.212 -0.362 RESID 301 (K): C 171.753 171.753 178.350 -6.597 RESID 301 (K): CA 58.495 58.495 59.109 -0.614 RESID 301 (K): CB 32.464 32.464 31.515 0.949 RESID 301 (K): H 7.562 7.562 7.760 -0.198 RESID 302 (A): N 118.934 118.934 120.382 -1.448 RESID 302 (A): HA 4.040 4.040 3.860 0.180 RESID 302 (A): C 175.691 175.691 179.643 -3.952 RESID 302 (A): CA 54.687 54.687 54.992 -0.305 RESID 302 (A): CB 17.685 17.685 17.865 -0.180 RESID 302 (A): H 7.042 7.042 7.660 -0.618 RESID 303 (H): N 115.831 115.831 117.352 -1.521 RESID 303 (H): HA 4.748 4.748 4.060 0.688 RESID 303 (H): C 172.906 172.906 178.023 -5.117 RESID 303 (H): CA 58.716 58.716 60.336 -1.620 RESID 303 (H): CB 31.078 31.078 29.776 1.302 RESID 303 (H): H 7.970 7.970 7.591 0.379 RESID 304 (Y): N 122.513 122.513 118.301 4.212 RESID 304 (Y): HA 3.789 3.789 4.251 -0.462 RESID 304 (Y): C 174.372 174.372 178.008 -3.636 RESID 304 (Y): CA 63.020 63.020 61.770 1.250 RESID 304 (Y): CB 39.897 39.897 38.506 1.391 RESID 304 (Y): H 9.226 9.226 7.962 1.264 RESID 305 (E): N 119.209 119.209 120.422 -1.213 RESID 305 (E): HA 4.055 4.055 4.198 -0.143 RESID 305 (E): C 172.435 172.435 179.779 -7.344 RESID 305 (E): CA 59.875 59.875 59.729 0.146 RESID 305 (E): CB 30.225 30.225 29.448 0.777 RESID 305 (E): H 8.955 8.955 8.383 0.572 RESID 306 (R): N 115.344 115.344 117.630 -2.286 RESID 306 (R): HA 4.353 4.353 4.193 0.160 RESID 306 (R): C 172.076 172.076 178.243 -6.167 RESID 306 (R): CA 58.661 58.661 58.873 -0.213 RESID 306 (R): CB 31.951 31.951 29.803 2.148 RESID 306 (R): H 7.963 7.963 7.759 0.204 RESID 307 (I): N 113.560 113.560 118.352 -4.792 RESID 307 (I): HA 4.272 4.272 3.878 0.394 RESID 307 (I): C 171.301 171.301 177.741 -6.440 RESID 307 (I): CA 64.037 64.037 63.513 0.524 RESID 307 (I): CB 40.427 40.427 39.008 1.419 RESID 307 (I): H 8.483 8.483 7.435 1.048 RESID 308 (L): N 116.991 116.991 121.932 -4.941 RESID 308 (L): HA 4.615 4.615 4.456 0.159 RESID 308 (L): C 173.053 173.053 178.059 -5.006 RESID 308 (L): CA 56.453 56.453 57.031 -0.578 RESID 308 (L): CB 43.376 43.376 41.995 1.381 RESID 308 (L): H 7.531 7.531 8.475 -0.944 RESID 309 (H): N 120.003 120.003 118.589 1.414 RESID 309 (H): HA 4.895 4.895 4.927 -0.032 RESID 309 (H): CA 61.036 61.036 60.343 0.693 RESID 309 (H): CB 28.143 28.143 28.400 -0.257 RESID 309 (H): H 8.995 8.995 7.977 1.018 RESID 310 (P): HA 4.025 4.025 4.531 -0.506 RESID 310 (P): C 173.856 173.856 177.322 -3.466 RESID 310 (P): CA 59.146 59.146 64.393 -5.247 RESID 310 (P): CB 31.957 31.957 32.151 -0.194 RESID 311 (F): N 119.891 119.891 121.119 -1.228 RESID 311 (F): HA 2.744 2.744 4.187 -1.443 RESID 311 (F): C 171.117 171.117 175.863 -4.746 RESID 311 (F): CA 59.448 59.448 58.958 0.491 RESID 311 (F): CB 38.849 38.849 39.867 -1.018 RESID 311 (F): H 7.967 7.967 7.845 0.122 RESID 312 (E): N 122.354 122.354 119.741 2.613 RESID 312 (E): HA 3.739 3.739 4.263 -0.524 RESID 312 (E): C 173.588 173.588 178.271 -4.683 RESID 312 (E): CA 58.882 58.882 58.316 0.566 RESID 312 (E): CB 28.936 28.936 28.978 -0.042 RESID 312 (E): H 8.248 8.248 8.677 -0.429 RESID 313 (V): N 119.330 119.330 120.611 -1.281 RESID 313 (V): HA 3.575 3.575 3.889 -0.314 RESID 313 (V): C 173.007 173.007 177.996 -4.989 RESID 313 (V): CA 65.614 65.614 65.668 -0.054 RESID 313 (V): CB 31.895 31.895 31.068 0.827 RESID 313 (V): H 7.916 7.916 7.515 0.401 RESID 314 (Y): N 120.958 120.958 120.263 0.695 RESID 314 (Y): HA 4.179 4.179 4.042 0.137 RESID 314 (Y): C 172.122 172.122 177.363 -5.241 RESID 314 (Y): CA 60.744 60.744 61.380 -0.636 RESID 314 (Y): CB 39.361 39.361 38.200 1.161 RESID 314 (Y): H 7.397 7.397 7.536 -0.139 RESID 315 (T): N 110.904 110.904 111.748 -0.844 RESID 315 (T): HA 3.715 3.715 3.785 -0.070 RESID 315 (T): C 170.111 170.111 176.573 -6.462 RESID 315 (T): CA 63.885 63.885 64.995 -1.110 RESID 315 (T): CB 69.201 69.201 68.767 0.434 RESID 315 (T): H 7.851 7.851 7.598 0.253 RESID 316 (S): N 116.462 116.462 117.166 -0.704 RESID 316 (S): HA 4.261 4.261 4.278 -0.017 RESID 316 (S): C 169.678 169.678 175.589 -5.911 RESID 316 (S): CA 59.971 59.971 59.319 0.652 RESID 316 (S): CB 63.498 63.498 63.850 -0.352 RESID 316 (S): H 7.668 7.668 7.826 -0.158 RESID 317 (G): N 109.331 109.331 107.766 1.565 RESID 317 (G): C 168.452 168.452 173.390 -4.938 RESID 317 (G): CA 45.471 45.471 45.182 0.289 RESID 317 (G): H 7.915 7.915 7.706 0.209 RESID 318 (K): N 120.383 120.383 116.845 3.538 RESID 318 (K): HA 4.313 4.313 4.682 -0.369 RESID 318 (K): C 170.333 170.333 174.540 -4.207 RESID 318 (K): CA 56.053 56.053 54.687 1.367 RESID 318 (K): CB 33.275 33.275 34.471 -1.196 RESID 318 (K): H 7.667 7.667 7.671 -0.004 RESID 319 (V): N 121.568 121.568 117.177 4.391 RESID 319 (V): HA 4.077 4.077 4.555 -0.478 RESID 319 (V): C 169.632 169.632 175.471 -5.839 RESID 319 (V): CA 62.560 62.560 61.411 1.149 RESID 319 (V): CB 32.889 32.889 32.281 0.608 RESID 319 (V): H 8.065 8.065 8.447 -0.382 N HA C CA CB H RESID 216 (V): 7.234 0.211 -6.712 -2.245 2.102 0.290 RESID 217 (Q): 2.442 0.180 -6.128 -1.258 0.824 0.622 RESID 218 (R): 1.777 -0.040 -3.766 0.816 1.185 0.731 RESID 219 (L): -2.521 -0.240 -4.341 2.464 1.019 0.372 RESID 220 (N): -3.802 -0.370 -3.148 1.068 -3.281 0.161 RESID 221 (E): 0.789 -0.519 -3.984 1.060 -1.296 -0.427 RESID 222 (L): 3.626 -0.299 -3.800 1.350 -1.593 -0.145 RESID 223 (E): 0.734 -0.290 -2.586 1.884 -2.328 0.180 RESID 224 (A): 2.161 -0.367 -1.748 2.191 0.218 0.295 RESID 225 (K): -2.109 -0.174 -2.944 1.754 -0.262 -0.055 RESID 226 (T): 2.027 -0.350 -4.927 3.376 -0.280 0.115 RESID 227 (R): -4.213 -0.269 -4.358 2.041 -1.405 -0.271 RESID 228 (V): -2.024 -0.030 -4.967 0.917 0.391 -0.738 RESID 229 (K): 3.047 -0.756 -6.312 0.935 0.647 -0.572 RESID 230 (L): -1.178 -0.368 -3.999 1.617 0.992 0.210 RESID 231 (N): -1.063 -0.054 -5.661 -0.350 -0.105 0.556 RESID 232 (F): 3.344 -0.080 -6.298 2.018 1.603 0.017 RESID 233 (L): -2.875 0.620 -6.054 -0.066 0.990 1.063 RESID 234 (D): 0.142 0.165 -5.603 -0.871 0.988 0.544 RESID 235 (Q): -0.994 -0.026 -5.487 0.315 -0.274 0.110 RESID 236 (I): 0.796 -0.425 -4.980 1.478 -0.779 0.258 RESID 237 (A): 0.912 0.234 -3.356 0.831 0.106 0.483 RESID 238 (K): 1.125 -0.029 -4.255 0.188 -0.132 0.616 RESID 239 (F): 2.036 -0.283 -3.966 1.372 -0.861 0.413 RESID 240 (W): 2.245 -0.636 -3.285 3.985 -2.002 0.356 RESID 241 (E): 3.376 0.385 -2.335 0.691 1.026 -0.448 RESID 242 (L): 2.282 -0.198 -5.103 0.980 -1.037 0.014 RESID 243 (Q): -3.691 -0.193 -5.923 -0.229 1.820 -0.373 RESID 244 (G): -2.364 ----- -5.881 -0.203 ----- -0.069 RESID 245 (S): -4.649 0.499 -6.740 -2.716 1.153 -0.237 RESID 246 (S): -6.176 0.070 -6.399 -0.070 1.039 -0.095 RESID 247 (L): -3.917 -0.185 -7.580 0.198 0.363 1.132 RESID 248 (K): 10.740 0.469 -5.066 -2.802 1.849 -0.459 RESID 249 (I): 9.084 -0.459 ----- 2.133 1.202 0.615 RESID 250 (P): ----- -0.076 -8.250 -1.439 0.086 ----- RESID 251 (M): -2.904 -0.137 -5.740 0.179 2.526 0.281 RESID 252 (V): 0.274 0.509 -6.610 -4.254 2.227 1.174 RESID 253 (E): 9.396 -0.311 -9.130 -1.632 -1.375 0.828 RESID 254 (R): -10.039 -0.525 -6.710 2.116 -2.911 0.564 RESID 255 (K): 3.612 0.759 -5.110 -2.229 7.195 0.044 RESID 256 (A): 9.158 -0.518 -2.027 3.012 -4.467 1.451 RESID 257 (L): 6.581 -0.533 -5.614 1.054 0.148 0.178 RESID 258 (D): 2.365 -0.497 -6.650 -0.569 -1.422 0.078 RESID 259 (L): 2.741 -0.209 -5.177 0.091 1.231 0.093 RESID 260 (Y): -1.993 -0.867 -6.696 -1.002 0.321 -0.243 RESID 261 (T): 5.003 -0.020 -6.890 2.161 -1.366 -0.040 RESID 262 (L): -1.629 0.349 -6.275 0.629 0.159 0.278 RESID 263 (H): -2.520 0.050 -6.648 0.656 0.019 -0.323 RESID 264 (R): -0.452 -0.364 -4.748 -0.055 -0.082 0.512 RESID 265 (I): -0.951 -0.067 -5.636 -0.467 -0.344 0.619 RESID 266 (V): 0.637 -0.138 -4.459 0.878 0.456 0.545 RESID 267 (Q): -1.095 -0.151 -7.660 -0.028 -1.001 0.449 RESID 268 (E): 4.171 -0.164 -4.902 1.414 0.009 0.171 RESID 269 (E): -0.811 -0.123 -6.552 0.273 -0.501 -0.171 RESID 270 (G): -2.122 ----- -4.408 -0.187 ----- -0.241 RESID 271 (G): 3.675 ----- -5.537 -0.898 ----- 0.898 RESID 272 (M): 1.726 -0.908 -6.024 0.827 0.609 0.576 RESID 273 (E): 0.628 -0.013 -5.197 0.722 -0.289 0.447 RESID 274 (Q): 2.201 -0.448 -6.350 0.095 0.076 0.671 RESID 275 (T): 0.561 -0.444 -5.311 0.624 -0.865 -0.521 RESID 276 (T): 1.248 -0.222 -4.668 -0.262 0.046 0.288 RESID 277 (K): 4.202 -0.144 -5.443 1.123 0.010 1.164 RESID 278 (D): -0.552 0.088 -5.973 0.562 -1.187 0.441 RESID 279 (R): -0.261 0.267 -3.417 -0.267 -1.155 0.276 RESID 280 (K): -2.988 0.253 -5.232 0.149 0.685 0.413 RESID 281 (W): 0.436 -0.306 -4.857 0.544 -1.551 -0.361 RESID 282 (A): -1.037 0.281 -5.215 0.024 -0.161 0.002 RESID 283 (K): 2.911 0.033 -5.236 0.105 0.374 -0.386 RESID 284 (V): 0.477 -0.233 -5.898 0.785 0.075 0.080 RESID 285 (A): -2.028 0.631 -5.675 0.502 0.186 0.105 RESID 286 (N): 1.020 0.014 -3.664 1.231 0.847 0.448 RESID 287 (R): 2.578 -0.053 -4.558 2.256 0.004 0.702 RESID 288 (M): -1.104 -0.522 -7.018 3.089 1.077 0.232 RESID 289 (Q): -5.058 -0.066 -4.477 0.090 -0.659 0.168 RESID 290 (Y): -0.220 0.263 ----- 0.218 -0.300 -0.110 RESID 291 (P): ----- 0.181 -5.200 -1.022 0.169 ----- RESID 292 (S): 1.842 0.200 ----- 0.165 -1.750 0.207 RESID 294 (K): ----- -0.166 -4.003 1.090 -0.820 ----- RESID 295 (S): -3.566 -0.387 -1.288 -1.465 -0.200 -0.245 RESID 296 (V): 5.627 -0.184 -5.574 0.170 0.316 0.054 RESID 297 (G): 1.419 ----- -6.571 1.428 ----- 1.062 RESID 298 (A): -2.765 -0.158 -4.514 -0.203 -0.269 -0.201 RESID 299 (T): 2.132 -0.156 -7.330 -0.704 -0.433 -0.170 RESID 300 (L): -2.018 -0.320 -6.716 0.563 -0.541 0.436 RESID 301 (K): 1.453 -0.362 -6.597 -0.614 0.949 -0.198 RESID 302 (A): -1.448 0.180 -3.952 -0.305 -0.180 -0.618 RESID 303 (H): -1.521 0.688 -5.117 -1.620 1.302 0.379 RESID 304 (Y): 4.212 -0.462 -3.636 1.250 1.391 1.264 RESID 305 (E): -1.213 -0.143 -7.344 0.146 0.777 0.572 RESID 306 (R): -2.286 0.160 -6.167 -0.213 2.148 0.204 RESID 307 (I): -4.792 0.394 -6.440 0.524 1.419 1.048 RESID 308 (L): -4.941 0.159 -5.006 -0.578 1.381 -0.944 RESID 309 (H): 1.414 -0.032 ----- 0.693 -0.257 1.018 RESID 310 (P): ----- -0.506 -3.466 -5.247 -0.194 ----- RESID 311 (F): -1.228 -1.443 -4.746 0.491 -1.018 0.122 RESID 312 (E): 2.613 -0.524 -4.683 0.566 -0.042 -0.429 RESID 313 (V): -1.281 -0.314 -4.989 -0.054 0.827 0.401 RESID 314 (Y): 0.695 0.137 -5.241 -0.636 1.161 -0.139 RESID 315 (T): -0.844 -0.070 -6.462 -1.110 0.434 0.253 RESID 316 (S): -0.704 -0.017 -5.911 0.652 -0.352 -0.158 RESID 317 (G): 1.565 ----- -4.938 0.289 ----- 0.209 RESID 318 (K): 3.538 -0.369 -4.207 1.367 -1.196 -0.004 RESID 319 (V): 4.391 -0.478 -5.839 1.149 0.608 -0.382 DATA CS_STAT_INFO N RMS: 3.451 ppm Count: 100 Average Difference: -0.493 +/- 3.433 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 109 Average Difference: 0.084 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 5.440 ppm Count: 100 Average Difference: 5.260 +/- 1.396 ppm DATA CS_STAT_INFO CA RMS: 1.471 ppm Count: 104 Average Difference: -0.296 +/- 1.448 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 99 Average Difference: -0.091 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 100 Average Difference: -0.209 +/- 0.471 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 123.081 -1.436 RESID 215 (R): HA 4.317 4.317 4.665 -0.348 RESID 215 (R): C 171.071 171.071 175.545 -4.474 RESID 215 (R): CA 56.297 56.297 55.508 0.789 RESID 215 (R): CB 30.757 30.757 32.637 -1.880 RESID 215 (R): H 8.454 8.454 8.147 0.307 RESID 216 (V): N 122.062 122.062 119.882 2.180 RESID 216 (V): HA 4.077 4.077 4.180 -0.103 RESID 216 (V): C 170.453 170.453 176.240 -5.787 RESID 216 (V): CA 62.586 62.586 62.538 0.048 RESID 216 (V): CB 32.944 32.944 32.698 0.246 RESID 216 (V): H 8.260 8.260 8.346 -0.086 RESID 217 (Q): N 124.542 124.542 123.839 0.703 RESID 217 (Q): HA 4.313 4.313 4.368 -0.055 RESID 217 (Q): C 170.333 170.333 175.777 -5.444 RESID 217 (Q): CA 55.957 55.957 56.418 -0.461 RESID 217 (Q): CB 29.771 29.771 29.448 0.323 RESID 217 (Q): H 8.472 8.472 8.676 -0.204 RESID 218 (R): N 122.742 122.742 121.131 1.611 RESID 218 (R): HA 4.320 4.320 4.373 -0.053 RESID 218 (R): C 170.932 170.932 175.705 -4.773 RESID 218 (R): CA 56.180 56.180 55.330 0.850 RESID 218 (R): CB 30.737 30.737 30.725 0.012 RESID 218 (R): H 8.433 8.433 7.860 0.573 RESID 219 (L): N 123.164 123.164 120.800 2.364 RESID 219 (L): HA 4.299 4.299 3.997 0.302 RESID 219 (L): C 171.956 171.956 175.872 -3.916 RESID 219 (L): CA 56.018 56.018 55.435 0.583 RESID 219 (L): CB 42.167 42.167 40.878 1.289 RESID 219 (L): H 8.339 8.339 8.680 -0.341 RESID 220 (N): N 119.025 119.025 117.907 1.118 RESID 220 (N): HA 4.623 4.623 4.862 -0.239 RESID 220 (N): C 170.314 170.314 174.678 -4.364 RESID 220 (N): CA 53.804 53.804 52.093 1.711 RESID 220 (N): CB 38.545 38.545 40.929 -2.384 RESID 220 (N): H 8.541 8.541 7.966 0.575 RESID 221 (E): N 121.112 121.112 121.981 -0.869 RESID 221 (E): HA 4.176 4.176 4.501 -0.325 RESID 221 (E): C 171.882 171.882 176.099 -4.217 RESID 221 (E): CA 58.212 58.212 56.398 1.814 RESID 221 (E): CB 29.971 29.971 30.749 -0.778 RESID 221 (E): H 8.380 8.380 8.668 -0.288 RESID 222 (L): N 121.204 121.204 119.562 1.642 RESID 222 (L): HA 4.224 4.224 4.462 -0.238 RESID 222 (L): C 173.228 173.228 177.390 -4.162 RESID 222 (L): CA 56.860 56.860 55.430 1.430 RESID 222 (L): CB 42.070 42.070 43.471 -1.401 RESID 222 (L): H 8.114 8.114 7.811 0.303 RESID 223 (E): N 121.068 121.068 117.895 3.173 RESID 223 (E): HA 4.164 4.164 4.389 -0.225 RESID 223 (E): C 172.352 172.352 176.451 -4.099 RESID 223 (E): CA 58.261 58.261 56.627 1.634 RESID 223 (E): CB 29.909 29.909 32.013 -2.104 RESID 223 (E): H 8.301 8.301 8.475 -0.174 RESID 224 (A): N 123.492 123.492 119.878 3.614 RESID 224 (A): HA 4.136 4.136 3.961 0.175 RESID 224 (A): C 173.892 173.892 176.737 -2.845 RESID 224 (A): CA 54.749 54.749 53.594 1.155 RESID 224 (A): CB 18.823 18.823 17.264 1.559 RESID 224 (A): H 8.276 8.276 8.555 -0.279 RESID 225 (K): N 117.881 117.881 116.870 1.011 RESID 225 (K): HA 4.151 4.151 4.268 -0.117 RESID 225 (K): C 172.906 172.906 176.975 -4.069 RESID 225 (K): CA 58.330 58.330 57.508 0.822 RESID 225 (K): CB 32.392 32.392 32.277 0.115 RESID 225 (K): H 8.203 8.203 8.246 -0.043 RESID 226 (T): N 115.404 115.404 113.528 1.876 RESID 226 (T): HA 4.003 4.003 4.393 -0.390 RESID 226 (T): C 169.899 169.899 174.714 -4.815 RESID 226 (T): CA 65.118 65.118 61.780 3.338 RESID 226 (T): CB 69.153 69.153 67.528 1.625 RESID 226 (T): H 7.959 7.959 8.039 -0.080 RESID 227 (R): N 121.500 121.500 124.644 -3.144 RESID 227 (R): HA 4.033 4.033 4.229 -0.196 RESID 227 (R): C 172.371 172.371 177.448 -5.077 RESID 227 (R): CA 58.826 58.826 58.938 -0.112 RESID 227 (R): CB 29.964 29.964 29.965 -0.000 RESID 227 (R): H 8.145 8.145 8.006 0.139 RESID 228 (V): N 118.424 118.424 118.506 -0.082 RESID 228 (V): HA 3.789 3.789 3.667 0.122 RESID 228 (V): C 172.675 172.675 176.495 -3.820 RESID 228 (V): CA 65.835 65.835 64.436 1.399 RESID 228 (V): CB 31.967 31.967 31.352 0.615 RESID 228 (V): H 7.693 7.693 8.336 -0.643 RESID 229 (K): N 121.690 121.690 117.595 4.095 RESID 229 (K): HA 3.388 3.388 3.583 -0.195 RESID 229 (K): C 172.426 172.426 178.649 -6.223 RESID 229 (K): CA 59.579 59.579 58.939 0.640 RESID 229 (K): CB 32.353 32.353 31.802 0.551 RESID 229 (K): H 7.452 7.452 7.882 -0.430 RESID 230 (L): N 118.811 118.811 118.352 0.459 RESID 230 (L): HA 4.081 4.081 4.453 -0.372 RESID 230 (L): C 174.169 174.169 177.955 -3.786 RESID 230 (L): CA 57.723 57.723 54.478 3.245 RESID 230 (L): CB 41.559 41.559 40.208 1.351 RESID 230 (L): H 8.124 8.124 7.451 0.673 RESID 231 (N): N 118.210 118.210 120.405 -2.195 RESID 231 (N): HA 4.541 4.541 4.228 0.313 RESID 231 (N): C 171.633 171.633 177.159 -5.526 RESID 231 (N): CA 55.957 55.957 56.481 -0.524 RESID 231 (N): CB 38.407 38.407 37.773 0.634 RESID 231 (N): H 8.471 8.471 7.807 0.664 RESID 232 (F): N 121.787 121.787 116.199 5.588 RESID 232 (F): HA 4.276 4.276 4.516 -0.240 RESID 232 (F): C 170.536 170.536 178.070 -7.534 RESID 232 (F): CA 61.899 61.899 61.264 0.635 RESID 232 (F): CB 39.803 39.803 38.276 1.527 RESID 232 (F): H 7.995 7.995 7.278 0.717 RESID 233 (L): N 118.634 118.634 120.653 -2.019 RESID 233 (L): HA 4.062 4.062 4.045 0.017 RESID 233 (L): C 172.260 172.260 178.152 -5.892 RESID 233 (L): CA 57.447 57.447 57.684 -0.237 RESID 233 (L): CB 41.709 41.709 41.667 0.042 RESID 233 (L): H 8.301 8.301 7.559 0.742 RESID 234 (D): N 119.355 119.355 119.005 0.350 RESID 234 (D): HA 4.431 4.431 4.393 0.038 RESID 234 (D): C 173.053 173.053 178.945 -5.892 RESID 234 (D): CA 57.505 57.505 57.686 -0.181 RESID 234 (D): CB 41.507 41.507 40.454 1.053 RESID 234 (D): H 8.186 8.186 8.067 0.119 RESID 235 (Q): N 118.273 118.273 119.641 -1.368 RESID 235 (Q): HA 4.029 4.029 3.973 0.056 RESID 235 (Q): C 173.210 173.210 178.032 -4.822 RESID 235 (Q): CA 59.066 59.066 59.047 0.019 RESID 235 (Q): CB 28.658 28.658 28.941 -0.283 RESID 235 (Q): H 7.985 7.985 7.714 0.271 RESID 236 (I): N 119.891 119.891 118.877 1.014 RESID 236 (I): HA 3.302 3.302 3.305 -0.003 RESID 236 (I): C 171.836 171.836 176.942 -5.106 RESID 236 (I): CA 63.905 63.905 62.678 1.227 RESID 236 (I): CB 36.807 36.807 37.550 -0.743 RESID 236 (I): H 7.969 7.969 7.286 0.683 RESID 237 (A): N 124.290 124.290 122.935 1.355 RESID 237 (A): HA 4.187 4.187 4.015 0.172 RESID 237 (A): C 175.257 175.257 178.965 -3.708 RESID 237 (A): CA 55.957 55.957 55.188 0.770 RESID 237 (A): CB 18.126 18.126 18.128 -0.002 RESID 237 (A): H 8.202 8.202 8.251 -0.049 RESID 238 (K): N 119.241 119.241 119.158 0.083 RESID 238 (K): HA 4.042 4.042 4.089 -0.047 RESID 238 (K): C 173.846 173.846 178.713 -4.867 RESID 238 (K): CA 58.992 58.992 58.746 0.246 RESID 238 (K): CB 32.298 32.298 32.428 -0.130 RESID 238 (K): H 8.264 8.264 7.685 0.579 RESID 239 (F): N 119.889 119.889 121.023 -1.134 RESID 239 (F): HA 3.991 3.991 4.146 -0.155 RESID 239 (F): C 171.541 171.541 177.066 -5.525 RESID 239 (F): CA 61.034 61.034 61.235 -0.201 RESID 239 (F): CB 38.849 38.849 38.922 -0.073 RESID 239 (F): H 7.962 7.962 7.521 0.441 RESID 240 (W): N 119.408 119.408 118.332 1.076 RESID 240 (W): HA 4.010 4.010 4.207 -0.197 RESID 240 (W): C 173.219 173.219 178.583 -5.364 RESID 240 (W): CA 60.877 60.877 60.238 0.639 RESID 240 (W): CB 28.500 28.500 29.195 -0.695 RESID 240 (W): H 7.941 7.941 8.185 -0.244 RESID 241 (E): N 121.346 121.346 119.615 1.731 RESID 241 (E): HA 4.186 4.186 4.040 0.146 RESID 241 (E): C 175.645 175.645 177.473 -1.828 RESID 241 (E): CA 59.542 59.542 59.077 0.465 RESID 241 (E): CB 29.578 29.578 29.408 0.170 RESID 241 (E): H 8.270 8.270 8.003 0.267 RESID 242 (L): N 122.138 122.138 118.617 3.521 RESID 242 (L): HA 4.062 4.062 4.151 -0.089 RESID 242 (L): C 173.182 173.182 177.996 -4.814 RESID 242 (L): CA 57.447 57.447 56.536 0.911 RESID 242 (L): CB 41.423 41.423 42.480 -1.057 RESID 242 (L): H 7.992 7.992 7.180 0.812 RESID 243 (Q): N 114.935 114.935 116.940 -2.005 RESID 243 (Q): HA 4.084 4.084 4.104 -0.020 RESID 243 (Q): C 171.024 171.024 176.332 -5.308 RESID 243 (Q): CA 54.743 54.743 56.255 -1.512 RESID 243 (Q): CB 28.419 28.419 29.192 -0.773 RESID 243 (Q): H 7.284 7.284 7.727 -0.443 RESID 244 (G): N 106.984 106.984 105.518 1.466 RESID 244 (G): C 168.719 168.719 172.789 -4.070 RESID 244 (G): CA 45.416 45.416 44.980 0.436 RESID 244 (G): H 7.880 7.880 7.713 0.167 RESID 245 (S): N 115.512 115.512 113.883 1.629 RESID 245 (S): HA 4.748 4.748 4.256 0.492 RESID 245 (S): C 167.243 167.243 173.146 -5.903 RESID 245 (S): CA 55.630 55.630 59.301 -3.671 RESID 245 (S): CB 64.455 64.455 63.587 0.869 RESID 245 (S): H 7.967 7.967 8.248 -0.281 RESID 246 (S): N 115.591 115.591 117.084 -1.493 RESID 246 (S): HA 4.401 4.401 4.693 -0.292 RESID 246 (S): C 168.193 168.193 173.035 -4.842 RESID 246 (S): CA 58.054 58.054 57.865 0.189 RESID 246 (S): CB 64.069 64.069 64.244 -0.175 RESID 246 (S): H 8.366 8.366 8.183 0.183 RESID 247 (L): N 125.274 125.274 125.852 -0.578 RESID 247 (L): HA 3.959 3.959 4.335 -0.376 RESID 247 (L): C 169.743 169.743 176.583 -6.840 RESID 247 (L): CA 55.582 55.582 53.456 2.126 RESID 247 (L): CB 42.936 42.936 43.258 -0.322 RESID 247 (L): H 9.053 9.053 8.492 0.561 RESID 248 (K): N 129.804 129.804 120.297 9.507 RESID 248 (K): HA 4.468 4.468 3.995 0.473 RESID 248 (K): C 169.660 169.660 174.764 -5.104 RESID 248 (K): CA 54.318 54.318 57.452 -3.134 RESID 248 (K): CB 33.226 33.226 31.599 1.627 RESID 248 (K): H 8.121 8.121 8.622 -0.501 RESID 249 (I): N 126.783 126.783 117.715 9.068 RESID 249 (I): HA 3.991 3.991 4.515 -0.524 RESID 249 (I): CA 59.083 59.083 57.548 1.535 RESID 249 (I): CB 37.635 37.635 36.908 0.727 RESID 249 (I): H 8.674 8.674 7.884 0.790 RESID 250 (P): HA 4.372 4.372 4.749 -0.377 RESID 250 (P): C 168.996 168.996 176.884 -7.888 RESID 250 (P): CA 62.193 62.193 63.872 -1.679 RESID 250 (P): CB 32.576 32.576 32.164 0.412 RESID 251 (M): N 117.438 117.438 118.460 -1.022 RESID 251 (M): HA 4.763 4.763 4.709 0.054 RESID 251 (M): C 171.144 171.144 177.197 -6.053 RESID 251 (M): CA 53.694 53.694 54.975 -1.281 RESID 251 (M): CB 33.330 33.330 31.746 1.584 RESID 251 (M): H 8.299 8.299 8.019 0.280 RESID 252 (V): N 124.530 124.530 125.590 -1.060 RESID 252 (V): HA 4.195 4.195 4.086 0.109 RESID 252 (V): C 169.724 169.724 176.453 -6.729 RESID 252 (V): CA 61.806 61.806 63.678 -1.872 RESID 252 (V): CB 34.563 34.563 32.665 1.898 RESID 252 (V): H 8.914 8.914 8.298 0.616 RESID 253 (E): N 126.297 126.297 120.545 5.752 RESID 253 (E): HA 3.767 3.767 4.149 -0.382 RESID 253 (E): C 169.872 169.872 177.177 -7.305 RESID 253 (E): CA 57.355 57.355 58.252 -0.897 RESID 253 (E): CB 27.203 27.203 29.675 -2.472 RESID 253 (E): H 9.482 9.482 8.387 1.095 RESID 254 (R): N 107.598 107.598 115.797 -8.199 RESID 254 (R): HA 3.707 3.707 4.446 -0.739 RESID 254 (R): C 169.235 169.235 174.976 -5.741 RESID 254 (R): CA 58.105 58.105 55.758 2.348 RESID 254 (R): CB 27.337 27.337 31.070 -3.733 RESID 254 (R): H 8.651 8.651 8.115 0.536 RESID 255 (K): N 118.768 118.768 120.809 -2.041 RESID 255 (K): HA 4.674 4.674 4.490 0.184 RESID 255 (K): C 169.604 169.604 176.090 -6.486 RESID 255 (K): CA 54.743 54.743 54.878 -0.135 RESID 255 (K): CB 36.392 36.392 33.202 3.190 RESID 255 (K): H 7.718 7.718 7.510 0.208 RESID 256 (A): N 126.745 126.745 123.536 3.209 RESID 256 (A): HA 4.321 4.321 4.368 -0.047 RESID 256 (A): C 173.062 173.062 177.944 -4.882 RESID 256 (A): CA 53.341 53.341 51.935 1.406 RESID 256 (A): CB 18.347 18.347 19.760 -1.413 RESID 256 (A): H 8.762 8.762 8.287 0.475 RESID 257 (L): N 125.939 125.939 122.882 3.057 RESID 257 (L): HA 4.180 4.180 4.249 -0.069 RESID 257 (L): C 169.604 169.604 176.521 -6.917 RESID 257 (L): CA 55.245 55.245 55.042 0.203 RESID 257 (L): CB 43.351 43.351 40.733 2.618 RESID 257 (L): H 8.397 8.397 8.688 -0.291 RESID 258 (D): N 126.703 126.703 125.398 1.305 RESID 258 (D): HA 4.755 4.755 4.944 -0.189 RESID 258 (D): C 169.936 169.936 175.597 -5.661 RESID 258 (D): CA 52.370 52.370 52.789 -0.419 RESID 258 (D): CB 39.456 39.456 43.543 -4.087 RESID 258 (D): H 8.766 8.766 8.212 0.554 RESID 259 (L): N 125.336 125.336 126.748 -1.412 RESID 259 (L): HA 3.981 3.981 4.283 -0.302 RESID 259 (L): C 172.352 172.352 177.316 -4.964 RESID 259 (L): CA 57.778 57.778 57.339 0.439 RESID 259 (L): CB 43.209 43.209 42.000 1.209 RESID 259 (L): H 8.116 8.116 8.591 -0.475 RESID 260 (Y): N 117.813 117.813 119.879 -2.066 RESID 260 (Y): HA 3.682 3.682 4.181 -0.499 RESID 260 (Y): C 171.089 171.089 177.530 -6.441 RESID 260 (Y): CA 61.747 61.747 61.613 0.134 RESID 260 (Y): CB 38.406 38.406 38.234 0.172 RESID 260 (Y): H 8.477 8.477 8.129 0.348 RESID 261 (T): N 118.866 118.866 114.768 4.098 RESID 261 (T): HA 3.827 3.827 3.881 -0.054 RESID 261 (T): C 169.604 169.604 176.779 -7.175 RESID 261 (T): CA 67.637 67.637 65.297 2.340 RESID 261 (T): CB 67.215 67.215 68.792 -1.577 RESID 261 (T): H 7.916 7.916 8.294 -0.378 RESID 262 (L): N 120.913 120.913 122.700 -1.787 RESID 262 (L): HA 4.379 4.379 4.116 0.263 RESID 262 (L): C 171.467 171.467 178.135 -6.668 RESID 262 (L): CA 58.716 58.716 58.078 0.638 RESID 262 (L): CB 42.050 42.050 41.326 0.724 RESID 262 (L): H 8.140 8.140 8.013 0.127 RESID 263 (H): N 116.373 116.373 118.646 -2.273 RESID 263 (H): HA 4.489 4.489 4.540 -0.052 RESID 263 (H): C 171.098 171.098 178.053 -6.955 RESID 263 (H): CA 60.910 60.910 60.090 0.820 RESID 263 (H): CB 30.350 30.350 30.221 0.129 RESID 263 (H): H 8.079 8.079 8.299 -0.220 RESID 264 (R): N 119.190 119.190 118.834 0.356 RESID 264 (R): HA 3.564 3.564 3.906 -0.342 RESID 264 (R): C 173.763 173.763 178.626 -4.863 RESID 264 (R): CA 59.263 59.263 59.673 -0.410 RESID 264 (R): CB 29.798 29.798 29.963 -0.165 RESID 264 (R): H 8.242 8.242 7.343 0.899 RESID 265 (I): N 119.519 119.519 119.570 -0.051 RESID 265 (I): HA 3.510 3.510 3.629 -0.119 RESID 265 (I): C 172.260 172.260 177.853 -5.593 RESID 265 (I): CA 64.922 64.922 65.294 -0.372 RESID 265 (I): CB 37.464 37.464 37.643 -0.179 RESID 265 (I): H 8.680 8.680 8.015 0.665 RESID 266 (V): N 119.176 119.176 118.228 0.948 RESID 266 (V): HA 3.055 3.055 3.267 -0.212 RESID 266 (V): C 173.616 173.616 178.012 -4.396 RESID 266 (V): CA 66.994 66.994 66.273 0.721 RESID 266 (V): CB 30.737 30.737 30.919 -0.182 RESID 266 (V): H 8.173 8.173 7.369 0.804 RESID 267 (Q): N 118.481 118.481 118.181 0.300 RESID 267 (Q): HA 3.680 3.680 3.940 -0.260 RESID 267 (Q): C 171.080 171.080 178.173 -7.093 RESID 267 (Q): CA 59.044 59.044 58.265 0.779 RESID 267 (Q): CB 27.370 27.370 28.084 -0.714 RESID 267 (Q): H 8.205 8.205 7.465 0.740 RESID 268 (E): N 122.392 122.392 118.487 3.905 RESID 268 (E): HA 3.915 3.915 4.032 -0.117 RESID 268 (E): C 173.145 173.145 178.805 -5.660 RESID 268 (E): CA 59.541 59.541 58.394 1.147 RESID 268 (E): CB 29.541 29.541 29.299 0.242 RESID 268 (E): H 8.096 8.096 8.119 -0.023 RESID 269 (E): N 116.107 116.107 115.919 0.188 RESID 269 (E): HA 4.172 4.172 4.208 -0.036 RESID 269 (E): C 170.075 170.075 176.830 -6.755 RESID 269 (E): CA 55.508 55.508 56.172 -0.664 RESID 269 (E): CB 28.751 28.751 30.113 -1.362 RESID 269 (E): H 7.553 7.553 7.534 0.019 RESID 270 (G): N 104.662 104.662 105.071 -0.409 RESID 270 (G): C 169.549 169.549 173.347 -3.798 RESID 270 (G): CA 44.657 44.657 44.673 -0.016 RESID 270 (G): H 7.465 7.465 7.368 0.097 RESID 271 (G): N 109.997 109.997 106.677 3.320 RESID 271 (G): C 168.682 168.682 175.200 -6.518 RESID 271 (G): CA 43.366 43.366 44.684 -1.318 RESID 271 (G): H 8.552 8.552 7.495 1.058 RESID 272 (M): N 122.785 122.785 118.222 4.563 RESID 272 (M): HA 3.193 3.193 3.848 -0.655 RESID 272 (M): C 171.430 171.430 177.643 -6.213 RESID 272 (M): CA 60.454 60.454 59.433 1.021 RESID 272 (M): CB 33.272 33.272 32.713 0.559 RESID 272 (M): H 9.315 9.315 8.653 0.662 RESID 273 (E): N 117.923 117.923 119.751 -1.828 RESID 273 (E): HA 3.996 3.996 4.010 -0.014 RESID 273 (E): C 173.920 173.920 179.363 -5.443 RESID 273 (E): CA 60.317 60.317 59.557 0.760 RESID 273 (E): CB 28.529 28.529 29.065 -0.536 RESID 273 (E): H 8.965 8.965 8.490 0.475 RESID 274 (Q): N 120.947 120.947 118.391 2.556 RESID 274 (Q): HA 3.715 3.715 4.156 -0.441 RESID 274 (Q): C 172.048 172.048 178.385 -6.337 RESID 274 (Q): CA 58.606 58.606 58.343 0.263 RESID 274 (Q): CB 28.441 28.441 28.155 0.286 RESID 274 (Q): H 8.502 8.502 8.239 0.263 RESID 275 (T): N 116.860 116.860 115.385 1.475 RESID 275 (T): HA 3.426 3.426 3.949 -0.523 RESID 275 (T): C 171.172 171.172 176.262 -5.090 RESID 275 (T): CA 67.372 67.372 66.558 0.814 RESID 275 (T): CB 66.884 66.884 67.736 -0.852 RESID 275 (T): H 7.837 7.837 7.866 -0.029 RESID 276 (T): N 118.811 118.811 117.596 1.215 RESID 276 (T): HA 4.239 4.239 4.572 -0.333 RESID 276 (T): C 172.362 172.362 176.352 -3.990 RESID 276 (T): CA 66.534 66.534 66.003 0.531 RESID 276 (T): CB 68.755 68.755 68.915 -0.160 RESID 276 (T): H 8.300 8.300 7.814 0.486 RESID 277 (K): N 125.636 125.636 120.757 4.879 RESID 277 (K): HA 3.974 3.974 4.194 -0.220 RESID 277 (K): C 172.352 172.352 177.830 -5.478 RESID 277 (K): CA 60.096 60.096 58.494 1.602 RESID 277 (K): CB 32.613 32.613 32.226 0.387 RESID 277 (K): H 8.894 8.894 7.578 1.316 RESID 278 (D): N 115.675 115.675 116.949 -1.274 RESID 278 (D): HA 4.726 4.726 4.699 0.027 RESID 278 (D): C 169.060 169.060 175.270 -6.210 RESID 278 (D): CA 54.301 54.301 54.097 0.204 RESID 278 (D): CB 40.229 40.229 41.111 -0.882 RESID 278 (D): H 8.205 8.205 7.895 0.310 RESID 279 (R): N 117.481 117.481 114.219 3.262 RESID 279 (R): HA 4.261 4.261 4.214 0.047 RESID 279 (R): C 171.937 171.937 176.547 -4.610 RESID 279 (R): CA 57.171 57.171 57.581 -0.410 RESID 279 (R): CB 26.583 26.583 27.164 -0.581 RESID 279 (R): H 7.860 7.860 7.288 0.572 RESID 280 (K): N 114.580 114.580 118.035 -3.455 RESID 280 (K): HA 4.763 4.763 4.224 0.539 RESID 280 (K): C 171.522 171.522 177.354 -5.832 RESID 280 (K): CA 55.736 55.736 57.415 -1.679 RESID 280 (K): CB 33.772 33.772 31.213 2.559 RESID 280 (K): H 8.639 8.639 7.774 0.865 RESID 281 (W): N 121.950 121.950 120.361 1.589 RESID 281 (W): HA 3.907 3.907 4.196 -0.289 RESID 281 (W): C 172.813 172.813 177.395 -4.582 RESID 281 (W): CA 62.138 62.138 60.300 1.838 RESID 281 (W): CB 27.205 27.205 28.592 -1.387 RESID 281 (W): H 8.054 8.054 8.017 0.037 RESID 282 (A): N 121.291 121.291 121.583 -0.292 RESID 282 (A): HA 4.254 4.254 3.924 0.330 RESID 282 (A): C 174.169 174.169 179.270 -5.101 RESID 282 (A): CA 55.165 55.165 55.110 0.055 RESID 282 (A): CB 17.947 17.947 18.069 -0.122 RESID 282 (A): H 8.646 8.646 7.921 0.725 RESID 283 (K): N 121.568 121.568 118.036 3.532 RESID 283 (K): HA 4.069 4.069 4.017 0.052 RESID 283 (K): C 173.588 173.588 178.726 -5.138 RESID 283 (K): CA 59.157 59.157 59.129 0.028 RESID 283 (K): CB 32.282 32.282 32.254 0.028 RESID 283 (K): H 7.377 7.377 7.520 -0.143 RESID 284 (V): N 120.437 120.437 119.780 0.657 RESID 284 (V): HA 3.243 3.243 3.537 -0.294 RESID 284 (V): C 171.818 171.818 177.633 -5.815 RESID 284 (V): CA 67.104 67.104 66.145 0.959 RESID 284 (V): CB 31.233 31.233 31.211 0.022 RESID 284 (V): H 7.910 7.910 7.259 0.651 RESID 285 (A): N 119.442 119.442 121.346 -1.904 RESID 285 (A): HA 4.025 4.025 3.290 0.735 RESID 285 (A): C 173.726 173.726 178.988 -5.262 RESID 285 (A): CA 55.736 55.736 55.303 0.433 RESID 285 (A): CB 18.458 18.458 18.020 0.438 RESID 285 (A): H 8.114 8.114 7.809 0.305 RESID 286 (N): N 117.215 117.215 117.155 0.060 RESID 286 (N): HA 4.578 4.578 4.468 0.110 RESID 286 (N): C 174.575 174.575 178.104 -3.529 RESID 286 (N): CA 56.729 56.729 55.895 0.834 RESID 286 (N): CB 39.401 39.401 38.654 0.747 RESID 286 (N): H 8.245 8.245 7.978 0.267 RESID 287 (R): N 121.814 121.814 120.341 1.473 RESID 287 (R): HA 4.066 4.066 4.121 -0.055 RESID 287 (R): C 172.528 172.528 177.396 -4.868 RESID 287 (R): CA 59.916 59.916 58.102 1.813 RESID 287 (R): CB 30.180 30.180 30.217 -0.037 RESID 287 (R): H 8.750 8.750 8.019 0.731 RESID 288 (M): N 117.248 117.248 118.331 -1.083 RESID 288 (M): HA 4.176 4.176 4.566 -0.390 RESID 288 (M): C 168.313 168.313 175.287 -6.974 RESID 288 (M): CA 56.453 56.453 54.096 2.357 RESID 288 (M): CB 33.441 33.441 32.800 0.641 RESID 288 (M): H 7.774 7.774 7.641 0.133 RESID 289 (Q): N 110.683 110.683 114.630 -3.947 RESID 289 (Q): HA 3.892 3.892 3.940 -0.048 RESID 289 (Q): C 170.075 170.075 174.946 -4.871 RESID 289 (Q): CA 57.138 57.138 56.797 0.341 RESID 289 (Q): CB 25.218 25.218 25.772 -0.554 RESID 289 (Q): H 7.901 7.901 7.539 0.362 RESID 290 (Y): N 118.584 118.584 119.511 -0.927 RESID 290 (Y): HA 4.894 4.894 4.492 0.402 RESID 290 (Y): CA 56.910 56.910 57.876 -0.966 RESID 290 (Y): CB 37.918 37.918 37.959 -0.041 RESID 290 (Y): H 7.913 7.913 7.943 -0.030 RESID 291 (P): HA 4.510 4.510 4.303 0.207 RESID 291 (P): C 171.615 171.615 176.711 -5.096 RESID 291 (P): CA 63.043 63.043 64.490 -1.448 RESID 291 (P): CB 32.131 32.131 31.990 0.141 RESID 292 (S): N 117.068 117.068 113.402 3.666 RESID 292 (S): HA 4.740 4.740 4.747 -0.007 RESID 292 (S): CA 58.109 58.109 57.840 0.269 RESID 292 (S): CB 62.617 62.617 64.852 -2.235 RESID 292 (S): H 8.594 8.594 7.801 0.793 RESID 294 (K): HA 4.224 4.224 4.366 -0.142 RESID 294 (K): C 172.565 172.565 176.675 -4.110 RESID 294 (K): CA 58.109 58.109 56.526 1.583 RESID 294 (K): CB 32.392 32.392 33.298 -0.906 RESID 295 (S): N 113.901 113.901 116.253 -2.352 RESID 295 (S): HA 3.892 3.892 4.429 -0.537 RESID 295 (S): C 175.027 175.027 176.258 -1.231 RESID 295 (S): CA 59.599 59.599 61.000 -1.401 RESID 295 (S): CB 62.579 62.579 62.773 -0.194 RESID 295 (S): H 8.223 8.223 8.456 -0.233 RESID 296 (V): N 122.443 122.443 119.484 2.959 RESID 296 (V): HA 3.760 3.760 3.898 -0.138 RESID 296 (V): C 172.288 172.288 177.817 -5.529 RESID 296 (V): CA 65.247 65.247 65.206 0.041 RESID 296 (V): CB 31.564 31.564 30.401 1.163 RESID 296 (V): H 8.093 8.093 8.026 0.067 RESID 297 (G): N 109.331 109.331 107.578 1.753 RESID 297 (G): C 168.811 168.811 175.411 -6.600 RESID 297 (G): CA 48.286 48.286 46.888 1.398 RESID 297 (G): H 8.725 8.725 8.282 0.443 RESID 298 (A): N 121.568 121.568 123.738 -2.170 RESID 298 (A): HA 3.856 3.856 4.023 -0.167 RESID 298 (A): C 175.091 175.091 179.701 -4.610 RESID 298 (A): CA 54.687 54.687 54.731 -0.044 RESID 298 (A): CB 18.016 18.016 18.242 -0.226 RESID 298 (A): H 7.739 7.739 7.622 0.117 RESID 299 (T): N 118.554 118.554 116.308 2.246 RESID 299 (T): HA 3.750 3.750 4.019 -0.269 RESID 299 (T): C 169.743 169.743 176.097 -6.354 RESID 299 (T): CA 66.001 66.001 66.829 -0.828 RESID 299 (T): CB 68.374 68.374 68.624 -0.250 RESID 299 (T): H 7.697 7.697 7.828 -0.131 RESID 300 (L): N 120.264 120.264 121.664 -1.400 RESID 300 (L): HA 3.900 3.900 3.793 0.107 RESID 300 (L): C 171.854 171.854 178.665 -6.811 RESID 300 (L): CA 58.385 58.385 57.705 0.680 RESID 300 (L): CB 41.183 41.183 41.174 0.009 RESID 300 (L): H 8.235 8.235 7.660 0.575 RESID 301 (K): N 120.637 120.637 119.442 1.195 RESID 301 (K): HA 1.850 1.850 2.192 -0.342 RESID 301 (K): C 171.753 171.753 178.235 -6.482 RESID 301 (K): CA 58.495 58.495 58.788 -0.293 RESID 301 (K): CB 32.464 32.464 31.425 1.039 RESID 301 (K): H 7.562 7.562 7.796 -0.234 RESID 302 (A): N 118.934 118.934 120.841 -1.907 RESID 302 (A): HA 4.040 4.040 3.925 0.115 RESID 302 (A): C 175.691 175.691 179.783 -4.092 RESID 302 (A): CA 54.687 54.687 54.951 -0.264 RESID 302 (A): CB 17.685 17.685 18.013 -0.328 RESID 302 (A): H 7.042 7.042 7.563 -0.521 RESID 303 (H): N 115.831 115.831 118.173 -2.342 RESID 303 (H): HA 4.748 4.748 4.056 0.692 RESID 303 (H): C 172.906 172.906 177.969 -5.063 RESID 303 (H): CA 58.716 58.716 59.214 -0.498 RESID 303 (H): CB 31.078 31.078 29.996 1.082 RESID 303 (H): H 7.970 7.970 7.902 0.068 RESID 304 (Y): N 122.513 122.513 117.955 4.558 RESID 304 (Y): HA 3.789 3.789 4.221 -0.432 RESID 304 (Y): C 174.372 174.372 178.747 -4.375 RESID 304 (Y): CA 63.020 63.020 61.612 1.407 RESID 304 (Y): CB 39.897 39.897 38.027 1.870 RESID 304 (Y): H 9.226 9.226 8.150 1.076 RESID 305 (E): N 119.209 119.209 119.574 -0.365 RESID 305 (E): HA 4.055 4.055 4.008 0.047 RESID 305 (E): C 172.435 172.435 178.971 -6.536 RESID 305 (E): CA 59.875 59.875 59.700 0.175 RESID 305 (E): CB 30.225 30.225 29.361 0.864 RESID 305 (E): H 8.955 8.955 8.199 0.756 RESID 306 (R): N 115.344 115.344 116.371 -1.027 RESID 306 (R): HA 4.353 4.353 4.371 -0.018 RESID 306 (R): C 172.076 172.076 178.311 -6.235 RESID 306 (R): CA 58.661 58.661 58.188 0.473 RESID 306 (R): CB 31.951 31.951 29.990 1.961 RESID 306 (R): H 7.963 7.963 7.790 0.173 RESID 307 (I): N 113.560 113.560 118.630 -5.070 RESID 307 (I): HA 4.272 4.272 4.542 -0.270 RESID 307 (I): C 171.301 171.301 177.074 -5.773 RESID 307 (I): CA 64.037 64.037 63.805 0.232 RESID 307 (I): CB 40.427 40.427 39.075 1.351 RESID 307 (I): H 8.483 8.483 7.962 0.521 RESID 308 (L): N 116.991 116.991 119.642 -2.651 RESID 308 (L): HA 4.615 4.615 4.457 0.158 RESID 308 (L): C 173.053 173.053 179.824 -6.771 RESID 308 (L): CA 56.453 56.453 56.840 -0.387 RESID 308 (L): CB 43.376 43.376 40.936 2.440 RESID 308 (L): H 7.531 7.531 8.040 -0.509 RESID 309 (H): N 120.003 120.003 119.165 0.838 RESID 309 (H): HA 4.895 4.895 4.971 -0.076 RESID 309 (H): CA 61.036 61.036 59.947 1.089 RESID 309 (H): CB 28.143 28.143 27.756 0.387 RESID 309 (H): H 8.995 8.995 8.066 0.929 RESID 310 (P): HA 4.025 4.025 4.459 -0.434 RESID 310 (P): C 173.856 173.856 176.812 -2.956 RESID 310 (P): CA 59.146 59.146 64.028 -4.882 RESID 310 (P): CB 31.957 31.957 31.864 0.093 RESID 311 (F): N 119.891 119.891 117.642 2.249 RESID 311 (F): HA 2.744 2.744 4.414 -1.670 RESID 311 (F): C 171.117 171.117 175.434 -4.317 RESID 311 (F): CA 59.448 59.448 56.472 2.976 RESID 311 (F): CB 38.849 38.849 41.045 -2.196 RESID 311 (F): H 7.967 7.967 7.633 0.334 RESID 312 (E): N 122.354 122.354 121.620 0.734 RESID 312 (E): HA 3.739 3.739 4.183 -0.444 RESID 312 (E): C 173.588 173.588 177.841 -4.253 RESID 312 (E): CA 58.882 58.882 59.202 -0.320 RESID 312 (E): CB 28.936 28.936 28.984 -0.048 RESID 312 (E): H 8.248 8.248 7.963 0.285 RESID 313 (V): N 119.330 119.330 120.139 -0.809 RESID 313 (V): HA 3.575 3.575 3.662 -0.087 RESID 313 (V): C 173.007 173.007 178.171 -5.164 RESID 313 (V): CA 65.614 65.614 65.876 -0.262 RESID 313 (V): CB 31.895 31.895 31.026 0.870 RESID 313 (V): H 7.916 7.916 8.083 -0.167 RESID 314 (Y): N 120.958 120.958 119.607 1.351 RESID 314 (Y): HA 4.179 4.179 3.925 0.254 RESID 314 (Y): C 172.122 172.122 177.266 -5.144 RESID 314 (Y): CA 60.744 60.744 61.304 -0.560 RESID 314 (Y): CB 39.361 39.361 37.997 1.364 RESID 314 (Y): H 7.397 7.397 7.356 0.041 RESID 315 (T): N 110.904 110.904 111.285 -0.381 RESID 315 (T): HA 3.715 3.715 3.872 -0.157 RESID 315 (T): C 170.111 170.111 176.577 -6.466 RESID 315 (T): CA 63.885 63.885 64.933 -1.048 RESID 315 (T): CB 69.201 69.201 68.712 0.489 RESID 315 (T): H 7.851 7.851 7.663 0.188 RESID 316 (S): N 116.462 116.462 116.940 -0.478 RESID 316 (S): HA 4.261 4.261 4.275 -0.014 RESID 316 (S): C 169.678 169.678 176.078 -6.400 RESID 316 (S): CA 59.971 59.971 59.186 0.785 RESID 316 (S): CB 63.498 63.498 64.172 -0.674 RESID 316 (S): H 7.668 7.668 7.910 -0.242 RESID 317 (G): N 109.331 109.331 111.209 -1.878 RESID 317 (G): C 168.452 168.452 173.560 -5.108 RESID 317 (G): CA 45.471 45.471 45.107 0.364 RESID 317 (G): H 7.915 7.915 7.895 0.020 RESID 318 (K): N 120.383 120.383 119.943 0.440 RESID 318 (K): HA 4.313 4.313 4.459 -0.146 RESID 318 (K): C 170.333 170.333 175.648 -5.315 RESID 318 (K): CA 56.053 56.053 55.434 0.619 RESID 318 (K): CB 33.275 33.275 33.767 -0.492 RESID 318 (K): H 7.667 7.667 7.427 0.240 RESID 319 (V): N 121.568 121.568 121.813 -0.245 RESID 319 (V): HA 4.077 4.077 4.295 -0.218 RESID 319 (V): C 169.632 169.632 175.044 -5.412 RESID 319 (V): CA 62.560 62.560 61.971 0.589 RESID 319 (V): CB 32.889 32.889 32.395 0.494 RESID 319 (V): H 8.065 8.065 8.329 -0.264 N HA C CA CB H RESID 216 (V): 2.180 -0.103 -5.787 0.048 0.246 -0.086 RESID 217 (Q): 0.703 -0.055 -5.444 -0.461 0.323 -0.204 RESID 218 (R): 1.611 -0.053 -4.773 0.850 0.012 0.573 RESID 219 (L): 2.364 0.302 -3.916 0.583 1.289 -0.341 RESID 220 (N): 1.118 -0.239 -4.364 1.711 -2.384 0.575 RESID 221 (E): -0.869 -0.325 -4.217 1.814 -0.778 -0.288 RESID 222 (L): 1.642 -0.238 -4.162 1.430 -1.401 0.303 RESID 223 (E): 3.173 -0.225 -4.099 1.634 -2.104 -0.174 RESID 224 (A): 3.614 0.175 -2.845 1.155 1.559 -0.279 RESID 225 (K): 1.011 -0.117 -4.069 0.822 0.115 -0.043 RESID 226 (T): 1.876 -0.390 -4.815 3.338 1.625 -0.080 RESID 227 (R): -3.144 -0.196 -5.077 -0.112 -0.000 0.139 RESID 228 (V): -0.082 0.122 -3.820 1.399 0.615 -0.643 RESID 229 (K): 4.095 -0.195 -6.223 0.640 0.551 -0.430 RESID 230 (L): 0.459 -0.372 -3.786 3.245 1.351 0.673 RESID 231 (N): -2.195 0.313 -5.526 -0.524 0.634 0.664 RESID 232 (F): 5.588 -0.240 -7.534 0.635 1.527 0.717 RESID 233 (L): -2.019 0.017 -5.892 -0.237 0.042 0.742 RESID 234 (D): 0.350 0.038 -5.892 -0.181 1.053 0.119 RESID 235 (Q): -1.368 0.056 -4.822 0.019 -0.283 0.271 RESID 236 (I): 1.014 -0.003 -5.106 1.227 -0.743 0.683 RESID 237 (A): 1.355 0.172 -3.708 0.770 -0.002 -0.049 RESID 238 (K): 0.083 -0.047 -4.867 0.246 -0.130 0.579 RESID 239 (F): -1.134 -0.155 -5.525 -0.201 -0.073 0.441 RESID 240 (W): 1.076 -0.197 -5.364 0.639 -0.695 -0.244 RESID 241 (E): 1.731 0.146 -1.828 0.465 0.170 0.267 RESID 242 (L): 3.521 -0.089 -4.814 0.911 -1.057 0.812 RESID 243 (Q): -2.005 -0.020 -5.308 -1.512 -0.773 -0.443 RESID 244 (G): 1.466 ----- -4.070 0.436 ----- 0.167 RESID 245 (S): 1.629 0.492 -5.903 -3.671 0.869 -0.281 RESID 246 (S): -1.493 -0.292 -4.842 0.189 -0.175 0.183 RESID 247 (L): -0.578 -0.376 -6.840 2.126 -0.322 0.561 RESID 248 (K): 9.507 0.473 -5.104 -3.134 1.627 -0.501 RESID 249 (I): 9.068 -0.524 ----- 1.535 0.727 0.790 RESID 250 (P): ----- -0.377 -7.888 -1.679 0.412 ----- RESID 251 (M): -1.022 0.054 -6.053 -1.281 1.584 0.280 RESID 252 (V): -1.060 0.109 -6.729 -1.872 1.898 0.616 RESID 253 (E): 5.752 -0.382 -7.305 -0.897 -2.472 1.095 RESID 254 (R): -8.199 -0.739 -5.741 2.348 -3.733 0.536 RESID 255 (K): -2.041 0.184 -6.486 -0.135 3.190 0.208 RESID 256 (A): 3.209 -0.047 -4.882 1.406 -1.413 0.475 RESID 257 (L): 3.057 -0.069 -6.917 0.203 2.618 -0.291 RESID 258 (D): 1.305 -0.189 -5.661 -0.419 -4.087 0.554 RESID 259 (L): -1.412 -0.302 -4.964 0.439 1.209 -0.475 RESID 260 (Y): -2.066 -0.499 -6.441 0.134 0.172 0.348 RESID 261 (T): 4.098 -0.054 -7.175 2.340 -1.577 -0.378 RESID 262 (L): -1.787 0.263 -6.668 0.638 0.724 0.127 RESID 263 (H): -2.273 -0.052 -6.955 0.820 0.129 -0.220 RESID 264 (R): 0.356 -0.342 -4.863 -0.410 -0.165 0.899 RESID 265 (I): -0.051 -0.119 -5.593 -0.372 -0.179 0.665 RESID 266 (V): 0.948 -0.212 -4.396 0.721 -0.182 0.804 RESID 267 (Q): 0.300 -0.260 -7.093 0.779 -0.714 0.740 RESID 268 (E): 3.905 -0.117 -5.660 1.147 0.242 -0.023 RESID 269 (E): 0.188 -0.036 -6.755 -0.664 -1.362 0.019 RESID 270 (G): -0.409 ----- -3.798 -0.016 ----- 0.097 RESID 271 (G): 3.320 ----- -6.518 -1.318 ----- 1.058 RESID 272 (M): 4.563 -0.655 -6.213 1.021 0.559 0.662 RESID 273 (E): -1.828 -0.014 -5.443 0.760 -0.536 0.475 RESID 274 (Q): 2.556 -0.441 -6.337 0.263 0.286 0.263 RESID 275 (T): 1.475 -0.523 -5.090 0.814 -0.852 -0.029 RESID 276 (T): 1.215 -0.333 -3.990 0.531 -0.160 0.486 RESID 277 (K): 4.879 -0.220 -5.478 1.602 0.387 1.316 RESID 278 (D): -1.274 0.027 -6.210 0.204 -0.882 0.310 RESID 279 (R): 3.262 0.047 -4.610 -0.410 -0.581 0.572 RESID 280 (K): -3.455 0.539 -5.832 -1.679 2.559 0.865 RESID 281 (W): 1.589 -0.289 -4.582 1.838 -1.387 0.037 RESID 282 (A): -0.292 0.330 -5.101 0.055 -0.122 0.725 RESID 283 (K): 3.532 0.052 -5.138 0.028 0.028 -0.143 RESID 284 (V): 0.657 -0.294 -5.815 0.959 0.022 0.651 RESID 285 (A): -1.904 0.735 -5.262 0.433 0.438 0.305 RESID 286 (N): 0.060 0.110 -3.529 0.834 0.747 0.267 RESID 287 (R): 1.473 -0.055 -4.868 1.813 -0.037 0.731 RESID 288 (M): -1.083 -0.390 -6.974 2.357 0.641 0.133 RESID 289 (Q): -3.947 -0.048 -4.871 0.341 -0.554 0.362 RESID 290 (Y): -0.927 0.402 ----- -0.966 -0.041 -0.030 RESID 291 (P): ----- 0.207 -5.096 -1.448 0.141 ----- RESID 292 (S): 3.666 -0.007 ----- 0.269 -2.235 0.793 RESID 294 (K): ----- -0.142 -4.110 1.583 -0.906 ----- RESID 295 (S): -2.352 -0.537 -1.231 -1.401 -0.194 -0.233 RESID 296 (V): 2.959 -0.138 -5.529 0.041 1.163 0.067 RESID 297 (G): 1.753 ----- -6.600 1.398 ----- 0.443 RESID 298 (A): -2.170 -0.167 -4.610 -0.044 -0.226 0.117 RESID 299 (T): 2.246 -0.269 -6.354 -0.828 -0.250 -0.131 RESID 300 (L): -1.400 0.107 -6.811 0.680 0.009 0.575 RESID 301 (K): 1.195 -0.342 -6.482 -0.293 1.039 -0.234 RESID 302 (A): -1.907 0.115 -4.092 -0.264 -0.328 -0.521 RESID 303 (H): -2.342 0.692 -5.063 -0.498 1.082 0.068 RESID 304 (Y): 4.558 -0.432 -4.375 1.407 1.870 1.076 RESID 305 (E): -0.365 0.047 -6.536 0.175 0.864 0.756 RESID 306 (R): -1.027 -0.018 -6.235 0.473 1.961 0.173 RESID 307 (I): -5.070 -0.270 -5.773 0.232 1.351 0.521 RESID 308 (L): -2.651 0.158 -6.771 -0.387 2.440 -0.509 RESID 309 (H): 0.838 -0.076 ----- 1.089 0.387 0.929 RESID 310 (P): ----- -0.434 -2.956 -4.882 0.093 ----- RESID 311 (F): 2.249 -1.670 -4.317 2.976 -2.196 0.334 RESID 312 (E): 0.734 -0.444 -4.253 -0.320 -0.048 0.285 RESID 313 (V): -0.809 -0.087 -5.164 -0.262 0.870 -0.167 RESID 314 (Y): 1.351 0.254 -5.144 -0.560 1.364 0.041 RESID 315 (T): -0.381 -0.157 -6.466 -1.048 0.489 0.188 RESID 316 (S): -0.478 -0.014 -6.400 0.785 -0.674 -0.242 RESID 317 (G): -1.878 ----- -5.108 0.364 ----- 0.020 RESID 318 (K): 0.440 -0.146 -5.315 0.619 -0.492 0.240 RESID 319 (V): -0.245 -0.218 -5.412 0.589 0.494 -0.264 DATA CS_STAT_INFO N RMS: 2.740 ppm Count: 100 Average Difference: -0.595 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 109 Average Difference: 0.074 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 5.439 ppm Count: 100 Average Difference: 5.309 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 104 Average Difference: -0.306 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.241 ppm Count: 99 Average Difference: -0.065 +/- 1.246 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 100 Average Difference: -0.249 +/- 0.433 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 121.280 0.365 RESID 215 (R): HA 4.317 4.317 4.112 0.205 RESID 215 (R): C 171.071 171.071 173.939 -2.868 RESID 215 (R): CA 56.297 56.297 56.215 0.082 RESID 215 (R): CB 30.757 30.757 30.376 0.381 RESID 215 (R): H 8.454 8.454 8.358 0.096 RESID 216 (V): N 122.062 122.062 122.634 -0.572 RESID 216 (V): HA 4.077 4.077 4.223 -0.146 RESID 216 (V): C 170.453 170.453 174.741 -4.288 RESID 216 (V): CA 62.586 62.586 61.089 1.497 RESID 216 (V): CB 32.944 32.944 35.219 -2.275 RESID 216 (V): H 8.260 8.260 8.179 0.081 RESID 217 (Q): N 124.542 124.542 124.759 -0.217 RESID 217 (Q): HA 4.313 4.313 4.300 0.013 RESID 217 (Q): C 170.333 170.333 176.023 -5.690 RESID 217 (Q): CA 55.957 55.957 56.614 -0.657 RESID 217 (Q): CB 29.771 29.771 28.555 1.216 RESID 217 (Q): H 8.472 8.472 8.639 -0.167 RESID 218 (R): N 122.742 122.742 122.255 0.487 RESID 218 (R): HA 4.320 4.320 4.015 0.305 RESID 218 (R): C 170.932 170.932 174.469 -3.537 RESID 218 (R): CA 56.180 56.180 56.893 -0.713 RESID 218 (R): CB 30.737 30.737 29.492 1.245 RESID 218 (R): H 8.433 8.433 8.653 -0.220 RESID 219 (L): N 123.164 123.164 117.257 5.907 RESID 219 (L): HA 4.299 4.299 4.756 -0.457 RESID 219 (L): C 171.956 171.956 176.293 -4.337 RESID 219 (L): CA 56.018 56.018 54.417 1.601 RESID 219 (L): CB 42.167 42.167 41.480 0.687 RESID 219 (L): H 8.339 8.339 8.183 0.156 RESID 220 (N): N 119.025 119.025 118.826 0.199 RESID 220 (N): HA 4.623 4.623 4.410 0.213 RESID 220 (N): C 170.314 170.314 174.887 -4.573 RESID 220 (N): CA 53.804 53.804 53.347 0.457 RESID 220 (N): CB 38.545 38.545 39.091 -0.546 RESID 220 (N): H 8.541 8.541 8.063 0.478 RESID 221 (E): N 121.112 121.112 122.821 -1.709 RESID 221 (E): HA 4.176 4.176 4.138 0.038 RESID 221 (E): C 171.882 171.882 176.275 -4.393 RESID 221 (E): CA 58.212 58.212 58.305 -0.093 RESID 221 (E): CB 29.971 29.971 29.993 -0.022 RESID 221 (E): H 8.380 8.380 8.881 -0.501 RESID 222 (L): N 121.204 121.204 116.382 4.822 RESID 222 (L): HA 4.224 4.224 4.413 -0.189 RESID 222 (L): C 173.228 173.228 176.561 -3.333 RESID 222 (L): CA 56.860 56.860 54.967 1.893 RESID 222 (L): CB 42.070 42.070 43.216 -1.146 RESID 222 (L): H 8.114 8.114 7.894 0.220 RESID 223 (E): N 121.068 121.068 120.125 0.943 RESID 223 (E): HA 4.164 4.164 4.528 -0.364 RESID 223 (E): C 172.352 172.352 174.604 -2.252 RESID 223 (E): CA 58.261 58.261 56.105 2.156 RESID 223 (E): CB 29.909 29.909 31.798 -1.889 RESID 223 (E): H 8.301 8.301 8.088 0.213 RESID 224 (A): N 123.492 123.492 127.217 -3.725 RESID 224 (A): HA 4.136 4.136 4.710 -0.574 RESID 224 (A): C 173.892 173.892 175.758 -1.866 RESID 224 (A): CA 54.749 54.749 51.605 3.144 RESID 224 (A): CB 18.823 18.823 20.609 -1.786 RESID 224 (A): H 8.276 8.276 8.007 0.269 RESID 225 (K): N 117.881 117.881 121.457 -3.576 RESID 225 (K): HA 4.151 4.151 4.404 -0.253 RESID 225 (K): C 172.906 172.906 174.790 -1.884 RESID 225 (K): CA 58.330 58.330 56.157 2.174 RESID 225 (K): CB 32.392 32.392 32.790 -0.398 RESID 225 (K): H 8.203 8.203 8.584 -0.381 RESID 226 (T): N 115.404 115.404 112.725 2.679 RESID 226 (T): HA 4.003 4.003 4.601 -0.598 RESID 226 (T): C 169.899 169.899 175.108 -5.209 RESID 226 (T): CA 65.118 65.118 61.260 3.858 RESID 226 (T): CB 69.153 69.153 70.388 -1.235 RESID 226 (T): H 7.959 7.959 7.837 0.122 RESID 227 (R): N 121.500 121.500 125.816 -4.316 RESID 227 (R): HA 4.033 4.033 4.190 -0.157 RESID 227 (R): C 172.371 172.371 177.864 -5.493 RESID 227 (R): CA 58.826 58.826 58.063 0.763 RESID 227 (R): CB 29.964 29.964 30.114 -0.150 RESID 227 (R): H 8.145 8.145 8.764 -0.619 RESID 228 (V): N 118.424 118.424 119.763 -1.339 RESID 228 (V): HA 3.789 3.789 3.601 0.188 RESID 228 (V): C 172.675 172.675 176.799 -4.124 RESID 228 (V): CA 65.835 65.835 65.251 0.584 RESID 228 (V): CB 31.967 31.967 31.717 0.250 RESID 228 (V): H 7.693 7.693 8.087 -0.394 RESID 229 (K): N 121.690 121.690 117.296 4.394 RESID 229 (K): HA 3.388 3.388 3.955 -0.567 RESID 229 (K): C 172.426 172.426 178.601 -6.175 RESID 229 (K): CA 59.579 59.579 58.344 1.235 RESID 229 (K): CB 32.353 32.353 31.612 0.741 RESID 229 (K): H 7.452 7.452 7.774 -0.322 RESID 230 (L): N 118.811 118.811 118.972 -0.161 RESID 230 (L): HA 4.081 4.081 4.356 -0.275 RESID 230 (L): C 174.169 174.169 177.910 -3.741 RESID 230 (L): CA 57.723 57.723 54.895 2.828 RESID 230 (L): CB 41.559 41.559 40.355 1.204 RESID 230 (L): H 8.124 8.124 7.588 0.536 RESID 231 (N): N 118.210 118.210 120.043 -1.833 RESID 231 (N): HA 4.541 4.541 4.284 0.257 RESID 231 (N): C 171.633 171.633 177.197 -5.564 RESID 231 (N): CA 55.957 55.957 56.498 -0.541 RESID 231 (N): CB 38.407 38.407 38.091 0.316 RESID 231 (N): H 8.471 8.471 7.786 0.685 RESID 232 (F): N 121.787 121.787 118.423 3.364 RESID 232 (F): HA 4.276 4.276 4.225 0.051 RESID 232 (F): C 170.536 170.536 177.925 -7.389 RESID 232 (F): CA 61.899 61.899 61.557 0.342 RESID 232 (F): CB 39.803 39.803 38.162 1.641 RESID 232 (F): H 7.995 7.995 7.204 0.791 RESID 233 (L): N 118.634 118.634 120.498 -1.864 RESID 233 (L): HA 4.062 4.062 3.963 0.099 RESID 233 (L): C 172.260 172.260 178.636 -6.376 RESID 233 (L): CA 57.447 57.447 57.562 -0.115 RESID 233 (L): CB 41.709 41.709 41.157 0.552 RESID 233 (L): H 8.301 8.301 7.688 0.613 RESID 234 (D): N 119.355 119.355 119.295 0.060 RESID 234 (D): HA 4.431 4.431 4.284 0.147 RESID 234 (D): C 173.053 173.053 178.567 -5.514 RESID 234 (D): CA 57.505 57.505 57.438 0.067 RESID 234 (D): CB 41.507 41.507 41.066 0.441 RESID 234 (D): H 8.186 8.186 8.164 0.022 RESID 235 (Q): N 118.273 118.273 118.867 -0.594 RESID 235 (Q): HA 4.029 4.029 4.055 -0.026 RESID 235 (Q): C 173.210 173.210 178.771 -5.561 RESID 235 (Q): CA 59.066 59.066 58.881 0.185 RESID 235 (Q): CB 28.658 28.658 28.928 -0.270 RESID 235 (Q): H 7.985 7.985 8.162 -0.177 RESID 236 (I): N 119.891 119.891 119.299 0.592 RESID 236 (I): HA 3.302 3.302 3.830 -0.528 RESID 236 (I): C 171.836 171.836 176.933 -5.097 RESID 236 (I): CA 63.905 63.905 62.864 1.041 RESID 236 (I): CB 36.807 36.807 37.642 -0.835 RESID 236 (I): H 7.969 7.969 7.367 0.602 RESID 237 (A): N 124.290 124.290 123.121 1.169 RESID 237 (A): HA 4.187 4.187 4.030 0.157 RESID 237 (A): C 175.257 175.257 179.171 -3.914 RESID 237 (A): CA 55.957 55.957 55.288 0.669 RESID 237 (A): CB 18.126 18.126 17.999 0.127 RESID 237 (A): H 8.202 8.202 8.175 0.027 RESID 238 (K): N 119.241 119.241 119.385 -0.144 RESID 238 (K): HA 4.042 4.042 4.060 -0.018 RESID 238 (K): C 173.846 173.846 178.596 -4.750 RESID 238 (K): CA 58.992 58.992 59.165 -0.173 RESID 238 (K): CB 32.298 32.298 32.429 -0.131 RESID 238 (K): H 8.264 8.264 7.813 0.451 RESID 239 (F): N 119.889 119.889 120.673 -0.784 RESID 239 (F): HA 3.991 3.991 4.168 -0.177 RESID 239 (F): C 171.541 171.541 177.493 -5.952 RESID 239 (F): CA 61.034 61.034 61.331 -0.297 RESID 239 (F): CB 38.849 38.849 39.130 -0.281 RESID 239 (F): H 7.962 7.962 7.707 0.255 RESID 240 (W): N 119.408 119.408 118.137 1.271 RESID 240 (W): HA 4.010 4.010 4.203 -0.193 RESID 240 (W): C 173.219 173.219 178.459 -5.240 RESID 240 (W): CA 60.877 60.877 60.437 0.440 RESID 240 (W): CB 28.500 28.500 29.280 -0.780 RESID 240 (W): H 7.941 7.941 8.449 -0.508 RESID 241 (E): N 121.346 121.346 120.991 0.355 RESID 241 (E): HA 4.186 4.186 4.055 0.131 RESID 241 (E): C 175.645 175.645 178.469 -2.824 RESID 241 (E): CA 59.542 59.542 59.206 0.336 RESID 241 (E): CB 29.578 29.578 29.327 0.251 RESID 241 (E): H 8.270 8.270 7.947 0.323 RESID 242 (L): N 122.138 122.138 118.699 3.439 RESID 242 (L): HA 4.062 4.062 4.065 -0.003 RESID 242 (L): C 173.182 173.182 178.811 -5.629 RESID 242 (L): CA 57.447 57.447 56.839 0.608 RESID 242 (L): CB 41.423 41.423 42.096 -0.673 RESID 242 (L): H 7.992 7.992 7.351 0.641 RESID 243 (Q): N 114.935 114.935 115.958 -1.023 RESID 243 (Q): HA 4.084 4.084 4.072 0.012 RESID 243 (Q): C 171.024 171.024 176.851 -5.827 RESID 243 (Q): CA 54.743 54.743 56.406 -1.663 RESID 243 (Q): CB 28.419 28.419 29.313 -0.894 RESID 243 (Q): H 7.284 7.284 7.436 -0.152 RESID 244 (G): N 106.984 106.984 105.860 1.124 RESID 244 (G): C 168.719 168.719 174.456 -5.737 RESID 244 (G): CA 45.416 45.416 44.756 0.660 RESID 244 (G): H 7.880 7.880 7.953 -0.073 RESID 245 (S): N 115.512 115.512 114.008 1.504 RESID 245 (S): HA 4.748 4.748 3.987 0.761 RESID 245 (S): C 167.243 167.243 174.093 -6.850 RESID 245 (S): CA 55.630 55.630 59.290 -3.660 RESID 245 (S): CB 64.455 64.455 62.608 1.847 RESID 245 (S): H 7.967 7.967 8.527 -0.560 RESID 246 (S): N 115.591 115.591 117.181 -1.590 RESID 246 (S): HA 4.401 4.401 4.443 -0.042 RESID 246 (S): C 168.193 168.193 172.941 -4.748 RESID 246 (S): CA 58.054 58.054 58.725 -0.671 RESID 246 (S): CB 64.069 64.069 62.071 1.998 RESID 246 (S): H 8.366 8.366 7.990 0.376 RESID 247 (L): N 125.274 125.274 121.033 4.241 RESID 247 (L): HA 3.959 3.959 4.170 -0.211 RESID 247 (L): C 169.743 169.743 175.863 -6.120 RESID 247 (L): CA 55.582 55.582 54.059 1.523 RESID 247 (L): CB 42.936 42.936 44.554 -1.618 RESID 247 (L): H 9.053 9.053 7.495 1.558 RESID 248 (K): N 129.804 129.804 122.128 7.676 RESID 248 (K): HA 4.468 4.468 3.990 0.478 RESID 248 (K): C 169.660 169.660 174.384 -4.724 RESID 248 (K): CA 54.318 54.318 56.408 -2.090 RESID 248 (K): CB 33.226 33.226 31.451 1.775 RESID 248 (K): H 8.121 8.121 8.376 -0.255 RESID 249 (I): N 126.783 126.783 119.820 6.963 RESID 249 (I): HA 3.991 3.991 4.368 -0.377 RESID 249 (I): CA 59.083 59.083 57.538 1.545 RESID 249 (I): CB 37.635 37.635 37.370 0.265 RESID 249 (I): H 8.674 8.674 8.005 0.669 RESID 250 (P): HA 4.372 4.372 4.805 -0.433 RESID 250 (P): C 168.996 168.996 177.006 -8.010 RESID 250 (P): CA 62.193 62.193 62.169 0.024 RESID 250 (P): CB 32.576 32.576 33.217 -0.641 RESID 251 (M): N 117.438 117.438 114.919 2.519 RESID 251 (M): HA 4.763 4.763 4.287 0.476 RESID 251 (M): C 171.144 171.144 176.497 -5.353 RESID 251 (M): CA 53.694 53.694 57.087 -3.393 RESID 251 (M): CB 33.330 33.330 32.272 1.058 RESID 251 (M): H 8.299 8.299 8.470 -0.171 RESID 252 (V): N 124.530 124.530 116.037 8.493 RESID 252 (V): HA 4.195 4.195 4.250 -0.055 RESID 252 (V): C 169.724 169.724 175.528 -5.804 RESID 252 (V): CA 61.806 61.806 64.777 -2.971 RESID 252 (V): CB 34.563 34.563 33.361 1.202 RESID 252 (V): H 8.914 8.914 8.566 0.348 RESID 253 (E): N 126.297 126.297 120.996 5.301 RESID 253 (E): HA 3.767 3.767 4.430 -0.663 RESID 253 (E): C 169.872 169.872 177.298 -7.426 RESID 253 (E): CA 57.355 57.355 57.787 -0.432 RESID 253 (E): CB 27.203 27.203 29.542 -2.339 RESID 253 (E): H 9.482 9.482 9.009 0.473 RESID 254 (R): N 107.598 107.598 118.485 -10.887 RESID 254 (R): HA 3.707 3.707 4.337 -0.630 RESID 254 (R): C 169.235 169.235 175.909 -6.674 RESID 254 (R): CA 58.105 58.105 55.510 2.595 RESID 254 (R): CB 27.337 27.337 29.791 -2.454 RESID 254 (R): H 8.651 8.651 8.194 0.457 RESID 255 (K): N 118.768 118.768 116.381 2.387 RESID 255 (K): HA 4.674 4.674 3.873 0.801 RESID 255 (K): C 169.604 169.604 176.510 -6.906 RESID 255 (K): CA 54.743 54.743 58.580 -3.837 RESID 255 (K): CB 36.392 36.392 30.443 5.949 RESID 255 (K): H 7.718 7.718 8.157 -0.439 RESID 256 (A): N 126.745 126.745 125.243 1.502 RESID 256 (A): HA 4.321 4.321 4.165 0.156 RESID 256 (A): C 173.062 173.062 177.199 -4.137 RESID 256 (A): CA 53.341 53.341 52.381 0.960 RESID 256 (A): CB 18.347 18.347 19.468 -1.121 RESID 256 (A): H 8.762 8.762 8.065 0.697 RESID 257 (L): N 125.939 125.939 124.633 1.306 RESID 257 (L): HA 4.180 4.180 4.495 -0.315 RESID 257 (L): C 169.604 169.604 175.946 -6.342 RESID 257 (L): CA 55.245 55.245 54.420 0.825 RESID 257 (L): CB 43.351 43.351 41.947 1.404 RESID 257 (L): H 8.397 8.397 8.349 0.048 RESID 258 (D): N 126.703 126.703 126.540 0.163 RESID 258 (D): HA 4.755 4.755 4.961 -0.206 RESID 258 (D): C 169.936 169.936 176.152 -6.216 RESID 258 (D): CA 52.370 52.370 53.704 -1.334 RESID 258 (D): CB 39.456 39.456 41.965 -2.510 RESID 258 (D): H 8.766 8.766 8.116 0.650 RESID 259 (L): N 125.336 125.336 124.930 0.406 RESID 259 (L): HA 3.981 3.981 4.183 -0.202 RESID 259 (L): C 172.352 172.352 177.519 -5.167 RESID 259 (L): CA 57.778 57.778 57.924 -0.146 RESID 259 (L): CB 43.209 43.209 42.191 1.018 RESID 259 (L): H 8.116 8.116 8.511 -0.395 RESID 260 (Y): N 117.813 117.813 119.679 -1.866 RESID 260 (Y): HA 3.682 3.682 4.328 -0.646 RESID 260 (Y): C 171.089 171.089 177.975 -6.886 RESID 260 (Y): CA 61.747 61.747 61.956 -0.209 RESID 260 (Y): CB 38.406 38.406 37.813 0.593 RESID 260 (Y): H 8.477 8.477 8.338 0.139 RESID 261 (T): N 118.866 118.866 114.208 4.658 RESID 261 (T): HA 3.827 3.827 3.837 -0.010 RESID 261 (T): C 169.604 169.604 176.632 -7.028 RESID 261 (T): CA 67.637 67.637 65.087 2.550 RESID 261 (T): CB 67.215 67.215 68.184 -0.969 RESID 261 (T): H 7.916 7.916 8.131 -0.215 RESID 262 (L): N 120.913 120.913 123.198 -2.285 RESID 262 (L): HA 4.379 4.379 3.944 0.435 RESID 262 (L): C 171.467 171.467 177.871 -6.404 RESID 262 (L): CA 58.716 58.716 58.340 0.376 RESID 262 (L): CB 42.050 42.050 42.127 -0.076 RESID 262 (L): H 8.140 8.140 7.923 0.217 RESID 263 (H): N 116.373 116.373 118.360 -1.987 RESID 263 (H): HA 4.489 4.489 4.279 0.210 RESID 263 (H): C 171.098 171.098 177.791 -6.693 RESID 263 (H): CA 60.910 60.910 59.974 0.936 RESID 263 (H): CB 30.350 30.350 30.120 0.230 RESID 263 (H): H 8.079 8.079 8.415 -0.336 RESID 264 (R): N 119.190 119.190 119.718 -0.528 RESID 264 (R): HA 3.564 3.564 3.891 -0.327 RESID 264 (R): C 173.763 173.763 178.376 -4.613 RESID 264 (R): CA 59.263 59.263 59.527 -0.264 RESID 264 (R): CB 29.798 29.798 29.845 -0.047 RESID 264 (R): H 8.242 8.242 7.783 0.459 RESID 265 (I): N 119.519 119.519 119.780 -0.261 RESID 265 (I): HA 3.510 3.510 3.920 -0.410 RESID 265 (I): C 172.260 172.260 178.479 -6.219 RESID 265 (I): CA 64.922 64.922 65.002 -0.080 RESID 265 (I): CB 37.464 37.464 37.911 -0.447 RESID 265 (I): H 8.680 8.680 7.968 0.712 RESID 266 (V): N 119.176 119.176 118.232 0.944 RESID 266 (V): HA 3.055 3.055 3.334 -0.279 RESID 266 (V): C 173.616 173.616 178.080 -4.464 RESID 266 (V): CA 66.994 66.994 65.907 1.087 RESID 266 (V): CB 30.737 30.737 30.416 0.321 RESID 266 (V): H 8.173 8.173 7.790 0.383 RESID 267 (Q): N 118.481 118.481 119.799 -1.318 RESID 267 (Q): HA 3.680 3.680 3.921 -0.241 RESID 267 (Q): C 171.080 171.080 178.806 -7.726 RESID 267 (Q): CA 59.044 59.044 58.773 0.271 RESID 267 (Q): CB 27.370 27.370 28.353 -0.983 RESID 267 (Q): H 8.205 8.205 7.884 0.321 RESID 268 (E): N 122.392 122.392 120.747 1.645 RESID 268 (E): HA 3.915 3.915 4.023 -0.108 RESID 268 (E): C 173.145 173.145 177.970 -4.825 RESID 268 (E): CA 59.541 59.541 58.621 0.920 RESID 268 (E): CB 29.541 29.541 29.461 0.080 RESID 268 (E): H 8.096 8.096 8.170 -0.074 RESID 269 (E): N 116.107 116.107 115.260 0.847 RESID 269 (E): HA 4.172 4.172 4.245 -0.073 RESID 269 (E): C 170.075 170.075 176.798 -6.723 RESID 269 (E): CA 55.508 55.508 55.729 -0.221 RESID 269 (E): CB 28.751 28.751 29.237 -0.486 RESID 269 (E): H 7.553 7.553 7.455 0.098 RESID 270 (G): N 104.662 104.662 106.197 -1.535 RESID 270 (G): C 169.549 169.549 174.214 -4.665 RESID 270 (G): CA 44.657 44.657 44.758 -0.101 RESID 270 (G): H 7.465 7.465 7.578 -0.113 RESID 271 (G): N 109.997 109.997 106.787 3.210 RESID 271 (G): C 168.682 168.682 174.871 -6.189 RESID 271 (G): CA 43.366 43.366 44.313 -0.947 RESID 271 (G): H 8.552 8.552 7.610 0.942 RESID 272 (M): N 122.785 122.785 119.395 3.390 RESID 272 (M): HA 3.193 3.193 3.800 -0.607 RESID 272 (M): C 171.430 171.430 177.451 -6.021 RESID 272 (M): CA 60.454 60.454 59.166 1.288 RESID 272 (M): CB 33.272 33.272 32.268 1.004 RESID 272 (M): H 9.315 9.315 8.763 0.552 RESID 273 (E): N 117.923 117.923 120.003 -2.080 RESID 273 (E): HA 3.996 3.996 4.022 -0.026 RESID 273 (E): C 173.920 173.920 179.198 -5.278 RESID 273 (E): CA 60.317 60.317 60.342 -0.024 RESID 273 (E): CB 28.529 28.529 28.381 0.148 RESID 273 (E): H 8.965 8.965 8.399 0.566 RESID 274 (Q): N 120.947 120.947 118.537 2.410 RESID 274 (Q): HA 3.715 3.715 4.226 -0.511 RESID 274 (Q): C 172.048 172.048 178.493 -6.445 RESID 274 (Q): CA 58.606 58.606 58.293 0.313 RESID 274 (Q): CB 28.441 28.441 28.262 0.179 RESID 274 (Q): H 8.502 8.502 7.863 0.639 RESID 275 (T): N 116.860 116.860 116.038 0.822 RESID 275 (T): HA 3.426 3.426 3.829 -0.403 RESID 275 (T): C 171.172 171.172 176.198 -5.026 RESID 275 (T): CA 67.372 67.372 66.589 0.783 RESID 275 (T): CB 66.884 66.884 67.777 -0.893 RESID 275 (T): H 7.837 7.837 8.347 -0.510 RESID 276 (T): N 118.811 118.811 117.644 1.167 RESID 276 (T): HA 4.239 4.239 4.543 -0.304 RESID 276 (T): C 172.362 172.362 175.827 -3.465 RESID 276 (T): CA 66.534 66.534 65.866 0.668 RESID 276 (T): CB 68.755 68.755 69.082 -0.327 RESID 276 (T): H 8.300 8.300 7.898 0.402 RESID 277 (K): N 125.636 125.636 121.164 4.472 RESID 277 (K): HA 3.974 3.974 4.110 -0.136 RESID 277 (K): C 172.352 172.352 177.839 -5.487 RESID 277 (K): CA 60.096 60.096 58.667 1.429 RESID 277 (K): CB 32.613 32.613 32.557 0.056 RESID 277 (K): H 8.894 8.894 7.904 0.990 RESID 278 (D): N 115.675 115.675 116.883 -1.208 RESID 278 (D): HA 4.726 4.726 4.640 0.086 RESID 278 (D): C 169.060 169.060 175.737 -6.677 RESID 278 (D): CA 54.301 54.301 54.422 -0.121 RESID 278 (D): CB 40.229 40.229 41.261 -1.032 RESID 278 (D): H 8.205 8.205 7.958 0.247 RESID 279 (R): N 117.481 117.481 114.580 2.901 RESID 279 (R): HA 4.261 4.261 4.062 0.199 RESID 279 (R): C 171.937 171.937 176.039 -4.102 RESID 279 (R): CA 57.171 57.171 57.253 -0.082 RESID 279 (R): CB 26.583 26.583 26.994 -0.411 RESID 279 (R): H 7.860 7.860 8.185 -0.325 RESID 280 (K): N 114.580 114.580 117.636 -3.056 RESID 280 (K): HA 4.763 4.763 4.129 0.634 RESID 280 (K): C 171.522 171.522 177.469 -5.947 RESID 280 (K): CA 55.736 55.736 57.922 -2.186 RESID 280 (K): CB 33.772 33.772 31.685 2.087 RESID 280 (K): H 8.639 8.639 7.793 0.846 RESID 281 (W): N 121.950 121.950 120.118 1.832 RESID 281 (W): HA 3.907 3.907 4.164 -0.257 RESID 281 (W): C 172.813 172.813 177.647 -4.834 RESID 281 (W): CA 62.138 62.138 60.355 1.783 RESID 281 (W): CB 27.205 27.205 28.776 -1.571 RESID 281 (W): H 8.054 8.054 7.564 0.490 RESID 282 (A): N 121.291 121.291 121.401 -0.110 RESID 282 (A): HA 4.254 4.254 3.960 0.294 RESID 282 (A): C 174.169 174.169 179.367 -5.198 RESID 282 (A): CA 55.165 55.165 54.954 0.211 RESID 282 (A): CB 17.947 17.947 18.187 -0.240 RESID 282 (A): H 8.646 8.646 8.060 0.586 RESID 283 (K): N 121.568 121.568 118.722 2.846 RESID 283 (K): HA 4.069 4.069 3.993 0.076 RESID 283 (K): C 173.588 173.588 179.028 -5.440 RESID 283 (K): CA 59.157 59.157 59.151 0.006 RESID 283 (K): CB 32.282 32.282 32.148 0.134 RESID 283 (K): H 7.377 7.377 7.618 -0.241 RESID 284 (V): N 120.437 120.437 119.771 0.666 RESID 284 (V): HA 3.243 3.243 3.536 -0.293 RESID 284 (V): C 171.818 171.818 177.817 -5.999 RESID 284 (V): CA 67.104 67.104 66.816 0.288 RESID 284 (V): CB 31.233 31.233 31.410 -0.177 RESID 284 (V): H 7.910 7.910 7.335 0.575 RESID 285 (A): N 119.442 119.442 121.421 -1.979 RESID 285 (A): HA 4.025 4.025 3.943 0.082 RESID 285 (A): C 173.726 173.726 179.813 -6.087 RESID 285 (A): CA 55.736 55.736 55.365 0.371 RESID 285 (A): CB 18.458 18.458 18.171 0.287 RESID 285 (A): H 8.114 8.114 7.727 0.387 RESID 286 (N): N 117.215 117.215 116.790 0.425 RESID 286 (N): HA 4.578 4.578 4.495 0.083 RESID 286 (N): C 174.575 174.575 177.613 -3.038 RESID 286 (N): CA 56.729 56.729 55.796 0.933 RESID 286 (N): CB 39.401 39.401 38.253 1.148 RESID 286 (N): H 8.245 8.245 7.975 0.270 RESID 287 (R): N 121.814 121.814 120.066 1.748 RESID 287 (R): HA 4.066 4.066 4.118 -0.052 RESID 287 (R): C 172.528 172.528 177.472 -4.944 RESID 287 (R): CA 59.916 59.916 58.546 1.370 RESID 287 (R): CB 30.180 30.180 30.472 -0.292 RESID 287 (R): H 8.750 8.750 8.126 0.624 RESID 288 (M): N 117.248 117.248 118.332 -1.084 RESID 288 (M): HA 4.176 4.176 4.597 -0.421 RESID 288 (M): C 168.313 168.313 175.359 -7.046 RESID 288 (M): CA 56.453 56.453 53.634 2.819 RESID 288 (M): CB 33.441 33.441 32.412 1.029 RESID 288 (M): H 7.774 7.774 7.679 0.095 RESID 289 (Q): N 110.683 110.683 114.946 -4.263 RESID 289 (Q): HA 3.892 3.892 3.892 0.000 RESID 289 (Q): C 170.075 170.075 174.711 -4.636 RESID 289 (Q): CA 57.138 57.138 56.945 0.193 RESID 289 (Q): CB 25.218 25.218 25.622 -0.404 RESID 289 (Q): H 7.901 7.901 7.585 0.316 RESID 290 (Y): N 118.584 118.584 119.267 -0.683 RESID 290 (Y): HA 4.894 4.894 4.558 0.336 RESID 290 (Y): CA 56.910 56.910 57.368 -0.458 RESID 290 (Y): CB 37.918 37.918 38.600 -0.682 RESID 290 (Y): H 7.913 7.913 8.154 -0.241 RESID 291 (P): HA 4.510 4.510 4.563 -0.053 RESID 291 (P): C 171.615 171.615 175.722 -4.107 RESID 291 (P): CA 63.043 63.043 63.501 -0.458 RESID 291 (P): CB 32.131 32.131 30.789 1.342 RESID 292 (S): N 117.068 117.068 114.092 2.976 RESID 292 (S): HA 4.740 4.740 4.592 0.148 RESID 292 (S): CA 58.109 58.109 57.067 1.042 RESID 292 (S): CB 62.617 62.617 64.409 -1.792 RESID 292 (S): H 8.594 8.594 7.373 1.221 RESID 294 (K): HA 4.224 4.224 4.426 -0.202 RESID 294 (K): C 172.565 172.565 177.169 -4.604 RESID 294 (K): CA 58.109 58.109 57.497 0.612 RESID 294 (K): CB 32.392 32.392 33.638 -1.246 RESID 295 (S): N 113.901 113.901 117.858 -3.957 RESID 295 (S): HA 3.892 3.892 4.135 -0.243 RESID 295 (S): C 175.027 175.027 176.542 -1.515 RESID 295 (S): CA 59.599 59.599 61.621 -2.022 RESID 295 (S): CB 62.579 62.579 62.566 0.013 RESID 295 (S): H 8.223 8.223 7.845 0.378 RESID 296 (V): N 122.443 122.443 115.041 7.402 RESID 296 (V): HA 3.760 3.760 3.708 0.052 RESID 296 (V): C 172.288 172.288 177.717 -5.429 RESID 296 (V): CA 65.247 65.247 64.663 0.584 RESID 296 (V): CB 31.564 31.564 31.145 0.419 RESID 296 (V): H 8.093 8.093 7.898 0.195 RESID 297 (G): N 109.331 109.331 108.413 0.918 RESID 297 (G): C 168.811 168.811 175.255 -6.444 RESID 297 (G): CA 48.286 48.286 46.689 1.597 RESID 297 (G): H 8.725 8.725 8.011 0.714 RESID 298 (A): N 121.568 121.568 123.942 -2.374 RESID 298 (A): HA 3.856 3.856 4.015 -0.159 RESID 298 (A): C 175.091 175.091 179.523 -4.432 RESID 298 (A): CA 54.687 54.687 54.691 -0.004 RESID 298 (A): CB 18.016 18.016 18.306 -0.290 RESID 298 (A): H 7.739 7.739 8.152 -0.413 RESID 299 (T): N 118.554 118.554 116.642 1.912 RESID 299 (T): HA 3.750 3.750 3.893 -0.143 RESID 299 (T): C 169.743 169.743 176.124 -6.381 RESID 299 (T): CA 66.001 66.001 67.067 -1.066 RESID 299 (T): CB 68.374 68.374 68.763 -0.389 RESID 299 (T): H 7.697 7.697 7.606 0.091 RESID 300 (L): N 120.264 120.264 121.222 -0.958 RESID 300 (L): HA 3.900 3.900 3.657 0.243 RESID 300 (L): C 171.854 171.854 178.272 -6.418 RESID 300 (L): CA 58.385 58.385 57.589 0.796 RESID 300 (L): CB 41.183 41.183 41.303 -0.120 RESID 300 (L): H 8.235 8.235 7.870 0.365 RESID 301 (K): N 120.637 120.637 119.176 1.461 RESID 301 (K): HA 1.850 1.850 2.224 -0.374 RESID 301 (K): C 171.753 171.753 178.198 -6.445 RESID 301 (K): CA 58.495 58.495 58.961 -0.466 RESID 301 (K): CB 32.464 32.464 31.443 1.021 RESID 301 (K): H 7.562 7.562 7.508 0.054 RESID 302 (A): N 118.934 118.934 120.127 -1.193 RESID 302 (A): HA 4.040 4.040 3.972 0.068 RESID 302 (A): C 175.691 175.691 179.989 -4.298 RESID 302 (A): CA 54.687 54.687 54.671 0.016 RESID 302 (A): CB 17.685 17.685 17.966 -0.281 RESID 302 (A): H 7.042 7.042 7.563 -0.521 RESID 303 (H): N 115.831 115.831 116.680 -0.849 RESID 303 (H): HA 4.748 4.748 4.176 0.572 RESID 303 (H): C 172.906 172.906 177.435 -4.529 RESID 303 (H): CA 58.716 58.716 58.490 0.226 RESID 303 (H): CB 31.078 31.078 29.982 1.096 RESID 303 (H): H 7.970 7.970 7.839 0.131 RESID 304 (Y): N 122.513 122.513 118.701 3.812 RESID 304 (Y): HA 3.789 3.789 4.264 -0.475 RESID 304 (Y): C 174.372 174.372 177.652 -3.280 RESID 304 (Y): CA 63.020 63.020 61.311 1.709 RESID 304 (Y): CB 39.897 39.897 38.533 1.364 RESID 304 (Y): H 9.226 9.226 7.574 1.652 RESID 305 (E): N 119.209 119.209 119.130 0.079 RESID 305 (E): HA 4.055 4.055 3.778 0.277 RESID 305 (E): C 172.435 172.435 178.863 -6.428 RESID 305 (E): CA 59.875 59.875 59.522 0.353 RESID 305 (E): CB 30.225 30.225 29.123 1.101 RESID 305 (E): H 8.955 8.955 8.348 0.608 RESID 306 (R): N 115.344 115.344 116.766 -1.422 RESID 306 (R): HA 4.353 4.353 4.142 0.211 RESID 306 (R): C 172.076 172.076 178.143 -6.067 RESID 306 (R): CA 58.661 58.661 58.876 -0.215 RESID 306 (R): CB 31.951 31.951 29.826 2.125 RESID 306 (R): H 7.963 7.963 7.537 0.426 RESID 307 (I): N 113.560 113.560 117.694 -4.134 RESID 307 (I): HA 4.272 4.272 4.218 0.054 RESID 307 (I): C 171.301 171.301 176.798 -5.497 RESID 307 (I): CA 64.037 64.037 62.998 1.039 RESID 307 (I): CB 40.427 40.427 39.088 1.339 RESID 307 (I): H 8.483 8.483 7.247 1.236 RESID 308 (L): N 116.991 116.991 122.226 -5.235 RESID 308 (L): HA 4.615 4.615 4.333 0.282 RESID 308 (L): C 173.053 173.053 178.388 -5.335 RESID 308 (L): CA 56.453 56.453 58.014 -1.561 RESID 308 (L): CB 43.376 43.376 41.870 1.506 RESID 308 (L): H 7.531 7.531 8.412 -0.881 RESID 309 (H): N 120.003 120.003 116.836 3.167 RESID 309 (H): HA 4.895 4.895 4.812 0.083 RESID 309 (H): CA 61.036 61.036 58.517 2.519 RESID 309 (H): CB 28.143 28.143 28.717 -0.574 RESID 309 (H): H 8.995 8.995 7.938 1.057 RESID 310 (P): HA 4.025 4.025 4.430 -0.405 RESID 310 (P): C 173.856 173.856 177.137 -3.281 RESID 310 (P): CA 59.146 59.146 64.526 -5.380 RESID 310 (P): CB 31.957 31.957 31.941 0.016 RESID 311 (F): N 119.891 119.891 120.188 -0.297 RESID 311 (F): HA 2.744 2.744 4.425 -1.681 RESID 311 (F): C 171.117 171.117 175.765 -4.648 RESID 311 (F): CA 59.448 59.448 57.540 1.908 RESID 311 (F): CB 38.849 38.849 40.049 -1.200 RESID 311 (F): H 7.967 7.967 7.706 0.261 RESID 312 (E): N 122.354 122.354 119.910 2.444 RESID 312 (E): HA 3.739 3.739 4.161 -0.422 RESID 312 (E): C 173.588 173.588 177.073 -3.485 RESID 312 (E): CA 58.882 58.882 59.052 -0.170 RESID 312 (E): CB 28.936 28.936 28.923 0.013 RESID 312 (E): H 8.248 8.248 8.370 -0.122 RESID 313 (V): N 119.330 119.330 119.251 0.079 RESID 313 (V): HA 3.575 3.575 3.712 -0.137 RESID 313 (V): C 173.007 173.007 177.272 -4.265 RESID 313 (V): CA 65.614 65.614 64.926 0.688 RESID 313 (V): CB 31.895 31.895 31.172 0.723 RESID 313 (V): H 7.916 7.916 7.760 0.156 RESID 314 (Y): N 120.958 120.958 120.041 0.917 RESID 314 (Y): HA 4.179 4.179 4.179 0.000 RESID 314 (Y): C 172.122 172.122 176.948 -4.826 RESID 314 (Y): CA 60.744 60.744 60.479 0.265 RESID 314 (Y): CB 39.361 39.361 38.445 0.916 RESID 314 (Y): H 7.397 7.397 7.585 -0.188 RESID 315 (T): N 110.904 110.904 111.418 -0.514 RESID 315 (T): HA 3.715 3.715 4.017 -0.302 RESID 315 (T): C 170.111 170.111 174.406 -4.295 RESID 315 (T): CA 63.885 63.885 61.944 1.941 RESID 315 (T): CB 69.201 69.201 70.427 -1.226 RESID 315 (T): H 7.851 7.851 7.457 0.394 RESID 316 (S): N 116.462 116.462 113.993 2.469 RESID 316 (S): HA 4.261 4.261 4.220 0.041 RESID 316 (S): C 169.678 169.678 173.812 -4.134 RESID 316 (S): CA 59.971 59.971 58.778 1.193 RESID 316 (S): CB 63.498 63.498 63.132 0.366 RESID 316 (S): H 7.668 7.668 7.912 -0.244 RESID 317 (G): N 109.331 109.331 109.571 -0.240 RESID 317 (G): C 168.452 168.452 173.663 -5.211 RESID 317 (G): CA 45.471 45.471 45.625 -0.154 RESID 317 (G): H 7.915 7.915 8.478 -0.563 RESID 318 (K): N 120.383 120.383 120.358 0.025 RESID 318 (K): HA 4.313 4.313 4.434 -0.121 RESID 318 (K): C 170.333 170.333 175.965 -5.632 RESID 318 (K): CA 56.053 56.053 56.662 -0.609 RESID 318 (K): CB 33.275 33.275 33.020 0.255 RESID 318 (K): H 7.667 7.667 7.663 0.004 RESID 319 (V): N 121.568 121.568 119.729 1.839 RESID 319 (V): HA 4.077 4.077 4.261 -0.184 RESID 319 (V): C 169.632 169.632 174.470 -4.838 RESID 319 (V): CA 62.560 62.560 61.679 0.881 RESID 319 (V): CB 32.889 32.889 32.774 0.115 RESID 319 (V): H 8.065 8.065 7.727 0.338 N HA C CA CB H RESID 216 (V): -0.572 -0.146 -4.288 1.497 -2.275 0.081 RESID 217 (Q): -0.217 0.013 -5.690 -0.657 1.216 -0.167 RESID 218 (R): 0.487 0.305 -3.537 -0.713 1.245 -0.220 RESID 219 (L): 5.907 -0.457 -4.337 1.601 0.687 0.156 RESID 220 (N): 0.199 0.213 -4.573 0.457 -0.546 0.478 RESID 221 (E): -1.709 0.038 -4.393 -0.093 -0.022 -0.501 RESID 222 (L): 4.822 -0.189 -3.333 1.893 -1.146 0.220 RESID 223 (E): 0.943 -0.364 -2.252 2.156 -1.889 0.213 RESID 224 (A): -3.725 -0.574 -1.866 3.144 -1.786 0.269 RESID 225 (K): -3.576 -0.253 -1.884 2.174 -0.398 -0.381 RESID 226 (T): 2.679 -0.598 -5.209 3.858 -1.235 0.122 RESID 227 (R): -4.316 -0.157 -5.493 0.763 -0.150 -0.619 RESID 228 (V): -1.339 0.188 -4.124 0.584 0.250 -0.394 RESID 229 (K): 4.394 -0.567 -6.175 1.235 0.741 -0.322 RESID 230 (L): -0.161 -0.275 -3.741 2.828 1.204 0.536 RESID 231 (N): -1.833 0.257 -5.564 -0.541 0.316 0.685 RESID 232 (F): 3.364 0.051 -7.389 0.342 1.641 0.791 RESID 233 (L): -1.864 0.099 -6.376 -0.115 0.552 0.613 RESID 234 (D): 0.060 0.147 -5.514 0.067 0.441 0.022 RESID 235 (Q): -0.594 -0.026 -5.561 0.185 -0.270 -0.177 RESID 236 (I): 0.592 -0.528 -5.097 1.041 -0.835 0.602 RESID 237 (A): 1.169 0.157 -3.914 0.669 0.127 0.027 RESID 238 (K): -0.144 -0.018 -4.750 -0.173 -0.131 0.451 RESID 239 (F): -0.784 -0.177 -5.952 -0.297 -0.281 0.255 RESID 240 (W): 1.271 -0.193 -5.240 0.440 -0.780 -0.508 RESID 241 (E): 0.355 0.131 -2.824 0.336 0.251 0.323 RESID 242 (L): 3.439 -0.003 -5.629 0.608 -0.673 0.641 RESID 243 (Q): -1.023 0.012 -5.827 -1.663 -0.894 -0.152 RESID 244 (G): 1.124 ----- -5.737 0.660 ----- -0.073 RESID 245 (S): 1.504 0.761 -6.850 -3.660 1.847 -0.560 RESID 246 (S): -1.590 -0.042 -4.748 -0.671 1.998 0.376 RESID 247 (L): 4.241 -0.211 -6.120 1.523 -1.618 1.558 RESID 248 (K): 7.676 0.478 -4.724 -2.090 1.775 -0.255 RESID 249 (I): 6.963 -0.377 ----- 1.545 0.265 0.669 RESID 250 (P): ----- -0.433 -8.010 0.024 -0.641 ----- RESID 251 (M): 2.519 0.476 -5.353 -3.393 1.058 -0.171 RESID 252 (V): 8.493 -0.055 -5.804 -2.971 1.202 0.348 RESID 253 (E): 5.301 -0.663 -7.426 -0.432 -2.339 0.473 RESID 254 (R): -10.887 -0.630 -6.674 2.595 -2.454 0.457 RESID 255 (K): 2.387 0.801 -6.906 -3.837 5.949 -0.439 RESID 256 (A): 1.502 0.156 -4.137 0.960 -1.121 0.697 RESID 257 (L): 1.306 -0.315 -6.342 0.825 1.404 0.048 RESID 258 (D): 0.163 -0.206 -6.216 -1.334 -2.510 0.650 RESID 259 (L): 0.406 -0.202 -5.167 -0.146 1.018 -0.395 RESID 260 (Y): -1.866 -0.646 -6.886 -0.209 0.593 0.139 RESID 261 (T): 4.658 -0.010 -7.028 2.550 -0.969 -0.215 RESID 262 (L): -2.285 0.435 -6.404 0.376 -0.076 0.217 RESID 263 (H): -1.987 0.210 -6.693 0.936 0.230 -0.336 RESID 264 (R): -0.528 -0.327 -4.613 -0.264 -0.047 0.459 RESID 265 (I): -0.261 -0.410 -6.219 -0.080 -0.447 0.712 RESID 266 (V): 0.944 -0.279 -4.464 1.087 0.321 0.383 RESID 267 (Q): -1.318 -0.241 -7.726 0.271 -0.983 0.321 RESID 268 (E): 1.645 -0.108 -4.825 0.920 0.080 -0.074 RESID 269 (E): 0.847 -0.073 -6.723 -0.221 -0.486 0.098 RESID 270 (G): -1.535 ----- -4.665 -0.101 ----- -0.113 RESID 271 (G): 3.210 ----- -6.189 -0.947 ----- 0.942 RESID 272 (M): 3.390 -0.607 -6.021 1.288 1.004 0.552 RESID 273 (E): -2.080 -0.026 -5.278 -0.024 0.148 0.566 RESID 274 (Q): 2.410 -0.511 -6.445 0.313 0.179 0.639 RESID 275 (T): 0.822 -0.403 -5.026 0.783 -0.893 -0.510 RESID 276 (T): 1.167 -0.304 -3.465 0.668 -0.327 0.402 RESID 277 (K): 4.472 -0.136 -5.487 1.429 0.056 0.990 RESID 278 (D): -1.208 0.086 -6.677 -0.121 -1.032 0.247 RESID 279 (R): 2.901 0.199 -4.102 -0.082 -0.411 -0.325 RESID 280 (K): -3.056 0.634 -5.947 -2.186 2.087 0.846 RESID 281 (W): 1.832 -0.257 -4.834 1.783 -1.571 0.490 RESID 282 (A): -0.110 0.294 -5.198 0.211 -0.240 0.586 RESID 283 (K): 2.846 0.076 -5.440 0.006 0.134 -0.241 RESID 284 (V): 0.666 -0.293 -5.999 0.288 -0.177 0.575 RESID 285 (A): -1.979 0.082 -6.087 0.371 0.287 0.387 RESID 286 (N): 0.425 0.083 -3.038 0.933 1.148 0.270 RESID 287 (R): 1.748 -0.052 -4.944 1.370 -0.292 0.624 RESID 288 (M): -1.084 -0.421 -7.046 2.819 1.029 0.095 RESID 289 (Q): -4.263 0.000 -4.636 0.193 -0.404 0.316 RESID 290 (Y): -0.683 0.336 ----- -0.458 -0.682 -0.241 RESID 291 (P): ----- -0.053 -4.107 -0.458 1.342 ----- RESID 292 (S): 2.976 0.148 ----- 1.042 -1.792 1.221 RESID 294 (K): ----- -0.202 -4.604 0.612 -1.246 ----- RESID 295 (S): -3.957 -0.243 -1.515 -2.022 0.013 0.378 RESID 296 (V): 7.402 0.052 -5.429 0.584 0.419 0.195 RESID 297 (G): 0.918 ----- -6.444 1.597 ----- 0.714 RESID 298 (A): -2.374 -0.159 -4.432 -0.004 -0.290 -0.413 RESID 299 (T): 1.912 -0.143 -6.381 -1.066 -0.389 0.091 RESID 300 (L): -0.958 0.243 -6.418 0.796 -0.120 0.365 RESID 301 (K): 1.461 -0.374 -6.445 -0.466 1.021 0.054 RESID 302 (A): -1.193 0.068 -4.298 0.016 -0.281 -0.521 RESID 303 (H): -0.849 0.572 -4.529 0.226 1.096 0.131 RESID 304 (Y): 3.812 -0.475 -3.280 1.709 1.364 1.652 RESID 305 (E): 0.079 0.277 -6.428 0.353 1.101 0.608 RESID 306 (R): -1.422 0.211 -6.067 -0.215 2.125 0.426 RESID 307 (I): -4.134 0.054 -5.497 1.039 1.339 1.236 RESID 308 (L): -5.235 0.282 -5.335 -1.561 1.506 -0.881 RESID 309 (H): 3.167 0.083 ----- 2.519 -0.574 1.057 RESID 310 (P): ----- -0.405 -3.281 -5.380 0.016 ----- RESID 311 (F): -0.297 -1.681 -4.648 1.908 -1.200 0.261 RESID 312 (E): 2.444 -0.422 -3.485 -0.170 0.013 -0.122 RESID 313 (V): 0.079 -0.137 -4.265 0.688 0.723 0.156 RESID 314 (Y): 0.917 0.000 -4.826 0.265 0.916 -0.188 RESID 315 (T): -0.514 -0.302 -4.295 1.941 -1.226 0.394 RESID 316 (S): 2.469 0.041 -4.134 1.193 0.366 -0.244 RESID 317 (G): -0.240 ----- -5.211 -0.154 ----- -0.563 RESID 318 (K): 0.025 -0.121 -5.632 -0.609 0.255 0.004 RESID 319 (V): 1.839 -0.184 -4.838 0.881 0.115 0.338 DATA CS_STAT_INFO N RMS: 2.959 ppm Count: 100 Average Difference: -0.574 +/- 2.918 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 109 Average Difference: 0.066 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 5.338 ppm Count: 100 Average Difference: 5.175 +/- 1.316 ppm DATA CS_STAT_INFO CA RMS: 1.475 ppm Count: 104 Average Difference: -0.293 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 99 Average Difference: -0.065 +/- 1.205 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 100 Average Difference: -0.217 +/- 0.480 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 120.311 1.334 RESID 215 (R): HA 4.317 4.317 4.876 -0.559 RESID 215 (R): C 171.071 171.071 174.282 -3.211 RESID 215 (R): CA 56.297 56.297 55.395 0.902 RESID 215 (R): CB 30.757 30.757 33.784 -3.027 RESID 215 (R): H 8.454 8.454 8.494 -0.040 RESID 216 (V): N 122.062 122.062 119.594 2.468 RESID 216 (V): HA 4.077 4.077 4.463 -0.386 RESID 216 (V): C 170.453 170.453 174.785 -4.332 RESID 216 (V): CA 62.586 62.586 61.907 0.679 RESID 216 (V): CB 32.944 32.944 33.511 -0.567 RESID 216 (V): H 8.260 8.260 8.447 -0.187 RESID 217 (Q): N 124.542 124.542 128.164 -3.622 RESID 217 (Q): HA 4.313 4.313 4.566 -0.253 RESID 217 (Q): C 170.333 170.333 174.607 -4.274 RESID 217 (Q): CA 55.957 55.957 55.203 0.754 RESID 217 (Q): CB 29.771 29.771 28.912 0.859 RESID 217 (Q): H 8.472 8.472 8.676 -0.204 RESID 218 (R): N 122.742 122.742 119.106 3.636 RESID 218 (R): HA 4.320 4.320 4.017 0.303 RESID 218 (R): C 170.932 170.932 175.969 -5.037 RESID 218 (R): CA 56.180 56.180 56.543 -0.363 RESID 218 (R): CB 30.737 30.737 29.762 0.975 RESID 218 (R): H 8.433 8.433 8.004 0.429 RESID 219 (L): N 123.164 123.164 120.592 2.572 RESID 219 (L): HA 4.299 4.299 4.386 -0.087 RESID 219 (L): C 171.956 171.956 175.930 -3.974 RESID 219 (L): CA 56.018 56.018 56.444 -0.426 RESID 219 (L): CB 42.167 42.167 42.685 -0.518 RESID 219 (L): H 8.339 8.339 8.494 -0.155 RESID 220 (N): N 119.025 119.025 113.304 5.721 RESID 220 (N): HA 4.623 4.623 4.785 -0.162 RESID 220 (N): C 170.314 170.314 174.787 -4.473 RESID 220 (N): CA 53.804 53.804 52.839 0.965 RESID 220 (N): CB 38.545 38.545 40.158 -1.613 RESID 220 (N): H 8.541 8.541 7.764 0.777 RESID 221 (E): N 121.112 121.112 122.554 -1.442 RESID 221 (E): HA 4.176 4.176 4.468 -0.292 RESID 221 (E): C 171.882 171.882 177.058 -5.176 RESID 221 (E): CA 58.212 58.212 56.968 1.244 RESID 221 (E): CB 29.971 29.971 30.538 -0.567 RESID 221 (E): H 8.380 8.380 8.742 -0.362 RESID 222 (L): N 121.204 121.204 120.364 0.840 RESID 222 (L): HA 4.224 4.224 4.320 -0.096 RESID 222 (L): C 173.228 173.228 177.630 -4.402 RESID 222 (L): CA 56.860 56.860 55.975 0.885 RESID 222 (L): CB 42.070 42.070 42.768 -0.698 RESID 222 (L): H 8.114 8.114 8.132 -0.018 RESID 223 (E): N 121.068 121.068 116.447 4.621 RESID 223 (E): HA 4.164 4.164 4.389 -0.225 RESID 223 (E): C 172.352 172.352 174.781 -2.429 RESID 223 (E): CA 58.261 58.261 56.231 2.030 RESID 223 (E): CB 29.909 29.909 32.157 -2.248 RESID 223 (E): H 8.301 8.301 8.370 -0.069 RESID 224 (A): N 123.492 123.492 129.011 -5.519 RESID 224 (A): HA 4.136 4.136 4.547 -0.411 RESID 224 (A): C 173.892 173.892 177.039 -3.147 RESID 224 (A): CA 54.749 54.749 51.739 3.010 RESID 224 (A): CB 18.823 18.823 18.731 0.092 RESID 224 (A): H 8.276 8.276 8.882 -0.606 RESID 225 (K): N 117.881 117.881 123.213 -5.332 RESID 225 (K): HA 4.151 4.151 4.334 -0.183 RESID 225 (K): C 172.906 172.906 176.298 -3.392 RESID 225 (K): CA 58.330 58.330 56.472 1.858 RESID 225 (K): CB 32.392 32.392 32.799 -0.407 RESID 225 (K): H 8.203 8.203 8.614 -0.411 RESID 226 (T): N 115.404 115.404 112.320 3.084 RESID 226 (T): HA 4.003 4.003 4.368 -0.365 RESID 226 (T): C 169.899 169.899 175.376 -5.477 RESID 226 (T): CA 65.118 65.118 60.921 4.197 RESID 226 (T): CB 69.153 69.153 70.001 -0.848 RESID 226 (T): H 7.959 7.959 7.877 0.082 RESID 227 (R): N 121.500 121.500 122.443 -0.943 RESID 227 (R): HA 4.033 4.033 4.317 -0.284 RESID 227 (R): C 172.371 172.371 177.706 -5.335 RESID 227 (R): CA 58.826 58.826 57.425 1.401 RESID 227 (R): CB 29.964 29.964 29.704 0.260 RESID 227 (R): H 8.145 8.145 8.469 -0.324 RESID 228 (V): N 118.424 118.424 120.309 -1.885 RESID 228 (V): HA 3.789 3.789 3.781 0.008 RESID 228 (V): C 172.675 172.675 177.018 -4.343 RESID 228 (V): CA 65.835 65.835 64.306 1.529 RESID 228 (V): CB 31.967 31.967 31.401 0.566 RESID 228 (V): H 7.693 7.693 7.942 -0.249 RESID 229 (K): N 121.690 121.690 118.633 3.057 RESID 229 (K): HA 3.388 3.388 3.885 -0.497 RESID 229 (K): C 172.426 172.426 178.877 -6.451 RESID 229 (K): CA 59.579 59.579 58.707 0.872 RESID 229 (K): CB 32.353 32.353 31.667 0.686 RESID 229 (K): H 7.452 7.452 7.740 -0.288 RESID 230 (L): N 118.811 118.811 118.652 0.159 RESID 230 (L): HA 4.081 4.081 4.349 -0.268 RESID 230 (L): C 174.169 174.169 177.778 -3.609 RESID 230 (L): CA 57.723 57.723 54.558 3.165 RESID 230 (L): CB 41.559 41.559 40.319 1.240 RESID 230 (L): H 8.124 8.124 7.581 0.543 RESID 231 (N): N 118.210 118.210 119.841 -1.631 RESID 231 (N): HA 4.541 4.541 4.194 0.347 RESID 231 (N): C 171.633 171.633 176.731 -5.098 RESID 231 (N): CA 55.957 55.957 56.472 -0.515 RESID 231 (N): CB 38.407 38.407 38.040 0.367 RESID 231 (N): H 8.471 8.471 7.611 0.860 RESID 232 (F): N 121.787 121.787 116.831 4.956 RESID 232 (F): HA 4.276 4.276 4.237 0.039 RESID 232 (F): C 170.536 170.536 177.805 -7.269 RESID 232 (F): CA 61.899 61.899 61.059 0.840 RESID 232 (F): CB 39.803 39.803 38.249 1.554 RESID 232 (F): H 7.995 7.995 7.118 0.877 RESID 233 (L): N 118.634 118.634 120.151 -1.517 RESID 233 (L): HA 4.062 4.062 3.900 0.162 RESID 233 (L): C 172.260 172.260 178.308 -6.048 RESID 233 (L): CA 57.447 57.447 57.469 -0.022 RESID 233 (L): CB 41.709 41.709 41.666 0.043 RESID 233 (L): H 8.301 8.301 7.484 0.817 RESID 234 (D): N 119.355 119.355 118.881 0.474 RESID 234 (D): HA 4.431 4.431 4.351 0.080 RESID 234 (D): C 173.053 173.053 178.401 -5.348 RESID 234 (D): CA 57.505 57.505 58.221 -0.716 RESID 234 (D): CB 41.507 41.507 40.949 0.558 RESID 234 (D): H 8.186 8.186 8.156 0.030 RESID 235 (Q): N 118.273 118.273 118.693 -0.420 RESID 235 (Q): HA 4.029 4.029 4.110 -0.081 RESID 235 (Q): C 173.210 173.210 177.754 -4.544 RESID 235 (Q): CA 59.066 59.066 58.735 0.331 RESID 235 (Q): CB 28.658 28.658 28.655 0.003 RESID 235 (Q): H 7.985 7.985 8.030 -0.045 RESID 236 (I): N 119.891 119.891 119.923 -0.032 RESID 236 (I): HA 3.302 3.302 3.875 -0.573 RESID 236 (I): C 171.836 171.836 176.767 -4.931 RESID 236 (I): CA 63.905 63.905 62.515 1.390 RESID 236 (I): CB 36.807 36.807 37.742 -0.935 RESID 236 (I): H 7.969 7.969 7.429 0.540 RESID 237 (A): N 124.290 124.290 122.794 1.496 RESID 237 (A): HA 4.187 4.187 4.034 0.153 RESID 237 (A): C 175.257 175.257 179.171 -3.914 RESID 237 (A): CA 55.957 55.957 54.987 0.970 RESID 237 (A): CB 18.126 18.126 18.067 0.059 RESID 237 (A): H 8.202 8.202 7.737 0.465 RESID 238 (K): N 119.241 119.241 119.138 0.103 RESID 238 (K): HA 4.042 4.042 4.176 -0.134 RESID 238 (K): C 173.846 173.846 178.275 -4.429 RESID 238 (K): CA 58.992 58.992 58.255 0.737 RESID 238 (K): CB 32.298 32.298 32.245 0.053 RESID 238 (K): H 8.264 8.264 7.568 0.696 RESID 239 (F): N 119.889 119.889 119.615 0.274 RESID 239 (F): HA 3.991 3.991 4.422 -0.431 RESID 239 (F): C 171.541 171.541 177.132 -5.591 RESID 239 (F): CA 61.034 61.034 60.953 0.082 RESID 239 (F): CB 38.849 38.849 39.691 -0.842 RESID 239 (F): H 7.962 7.962 7.474 0.488 RESID 240 (W): N 119.408 119.408 119.263 0.145 RESID 240 (W): HA 4.010 4.010 4.474 -0.464 RESID 240 (W): C 173.219 173.219 177.930 -4.711 RESID 240 (W): CA 60.877 60.877 60.051 0.826 RESID 240 (W): CB 28.500 28.500 28.915 -0.415 RESID 240 (W): H 7.941 7.941 8.937 -0.996 RESID 241 (E): N 121.346 121.346 121.728 -0.382 RESID 241 (E): HA 4.186 4.186 4.003 0.183 RESID 241 (E): C 175.645 175.645 178.111 -2.466 RESID 241 (E): CA 59.542 59.542 59.518 0.024 RESID 241 (E): CB 29.578 29.578 29.376 0.202 RESID 241 (E): H 8.270 8.270 7.996 0.274 RESID 242 (L): N 122.138 122.138 117.955 4.183 RESID 242 (L): HA 4.062 4.062 4.097 -0.035 RESID 242 (L): C 173.182 173.182 179.786 -6.604 RESID 242 (L): CA 57.447 57.447 57.573 -0.126 RESID 242 (L): CB 41.423 41.423 41.700 -0.277 RESID 242 (L): H 7.992 7.992 7.384 0.608 RESID 243 (Q): N 114.935 114.935 117.924 -2.989 RESID 243 (Q): HA 4.084 4.084 3.871 0.213 RESID 243 (Q): C 171.024 171.024 177.550 -6.526 RESID 243 (Q): CA 54.743 54.743 57.882 -3.139 RESID 243 (Q): CB 28.419 28.419 28.698 -0.279 RESID 243 (Q): H 7.284 7.284 7.518 -0.234 RESID 244 (G): N 106.984 106.984 107.996 -1.012 RESID 244 (G): C 168.719 168.719 174.671 -5.952 RESID 244 (G): CA 45.416 45.416 44.955 0.461 RESID 244 (G): H 7.880 7.880 8.167 -0.287 RESID 245 (S): N 115.512 115.512 116.898 -1.386 RESID 245 (S): HA 4.748 4.748 4.645 0.103 RESID 245 (S): C 167.243 167.243 174.823 -7.580 RESID 245 (S): CA 55.630 55.630 57.275 -1.645 RESID 245 (S): CB 64.455 64.455 63.986 0.470 RESID 245 (S): H 7.967 7.967 8.123 -0.156 RESID 246 (S): N 115.591 115.591 118.912 -3.321 RESID 246 (S): HA 4.401 4.401 4.387 0.014 RESID 246 (S): C 168.193 168.193 173.716 -5.523 RESID 246 (S): CA 58.054 58.054 58.210 -0.156 RESID 246 (S): CB 64.069 64.069 63.094 0.975 RESID 246 (S): H 8.366 8.366 8.544 -0.178 RESID 247 (L): N 125.274 125.274 127.693 -2.419 RESID 247 (L): HA 3.959 3.959 3.915 0.044 RESID 247 (L): C 169.743 169.743 176.624 -6.881 RESID 247 (L): CA 55.582 55.582 53.611 1.972 RESID 247 (L): CB 42.936 42.936 43.023 -0.087 RESID 247 (L): H 9.053 9.053 8.116 0.937 RESID 248 (K): N 129.804 129.804 118.683 11.121 RESID 248 (K): HA 4.468 4.468 3.908 0.560 RESID 248 (K): C 169.660 169.660 174.558 -4.898 RESID 248 (K): CA 54.318 54.318 56.895 -2.577 RESID 248 (K): CB 33.226 33.226 31.223 2.003 RESID 248 (K): H 8.121 8.121 8.359 -0.238 RESID 249 (I): N 126.783 126.783 117.599 9.184 RESID 249 (I): HA 3.991 3.991 4.322 -0.331 RESID 249 (I): CA 59.083 59.083 57.226 1.857 RESID 249 (I): CB 37.635 37.635 36.613 1.022 RESID 249 (I): H 8.674 8.674 7.874 0.800 RESID 250 (P): HA 4.372 4.372 4.389 -0.017 RESID 250 (P): C 168.996 168.996 177.020 -8.024 RESID 250 (P): CA 62.193 62.193 63.463 -1.270 RESID 250 (P): CB 32.576 32.576 32.451 0.125 RESID 251 (M): N 117.438 117.438 115.547 1.891 RESID 251 (M): HA 4.763 4.763 5.033 -0.270 RESID 251 (M): C 171.144 171.144 176.741 -5.597 RESID 251 (M): CA 53.694 53.694 56.187 -2.493 RESID 251 (M): CB 33.330 33.330 33.573 -0.243 RESID 251 (M): H 8.299 8.299 7.695 0.604 RESID 252 (V): N 124.530 124.530 117.767 6.763 RESID 252 (V): HA 4.195 4.195 4.139 0.056 RESID 252 (V): C 169.724 169.724 176.147 -6.423 RESID 252 (V): CA 61.806 61.806 64.250 -2.444 RESID 252 (V): CB 34.563 34.563 32.987 1.576 RESID 252 (V): H 8.914 8.914 8.448 0.466 RESID 253 (E): N 126.297 126.297 120.780 5.517 RESID 253 (E): HA 3.767 3.767 4.187 -0.420 RESID 253 (E): C 169.872 169.872 176.688 -6.816 RESID 253 (E): CA 57.355 57.355 57.709 -0.354 RESID 253 (E): CB 27.203 27.203 29.340 -2.137 RESID 253 (E): H 9.482 9.482 8.321 1.161 RESID 254 (R): N 107.598 107.598 120.294 -12.696 RESID 254 (R): HA 3.707 3.707 4.242 -0.535 RESID 254 (R): C 169.235 169.235 175.957 -6.722 RESID 254 (R): CA 58.105 58.105 54.837 3.268 RESID 254 (R): CB 27.337 27.337 27.805 -0.468 RESID 254 (R): H 8.651 8.651 7.664 0.987 RESID 255 (K): N 118.768 118.768 123.777 -5.009 RESID 255 (K): HA 4.674 4.674 4.104 0.570 RESID 255 (K): C 169.604 169.604 176.865 -7.261 RESID 255 (K): CA 54.743 54.743 56.554 -1.811 RESID 255 (K): CB 36.392 36.392 32.832 3.560 RESID 255 (K): H 7.718 7.718 7.739 -0.021 RESID 256 (A): N 126.745 126.745 120.986 5.759 RESID 256 (A): HA 4.321 4.321 4.075 0.246 RESID 256 (A): C 173.062 173.062 175.862 -2.800 RESID 256 (A): CA 53.341 53.341 52.288 1.053 RESID 256 (A): CB 18.347 18.347 19.042 -0.695 RESID 256 (A): H 8.762 8.762 8.323 0.439 RESID 257 (L): N 125.939 125.939 122.905 3.034 RESID 257 (L): HA 4.180 4.180 4.401 -0.221 RESID 257 (L): C 169.604 169.604 175.939 -6.335 RESID 257 (L): CA 55.245 55.245 54.549 0.696 RESID 257 (L): CB 43.351 43.351 42.494 0.857 RESID 257 (L): H 8.397 8.397 8.412 -0.015 RESID 258 (D): N 126.703 126.703 125.810 0.893 RESID 258 (D): HA 4.755 4.755 4.962 -0.207 RESID 258 (D): C 169.936 169.936 175.682 -5.746 RESID 258 (D): CA 52.370 52.370 53.512 -1.142 RESID 258 (D): CB 39.456 39.456 42.913 -3.457 RESID 258 (D): H 8.766 8.766 8.260 0.506 RESID 259 (L): N 125.336 125.336 124.257 1.079 RESID 259 (L): HA 3.981 3.981 4.118 -0.137 RESID 259 (L): C 172.352 172.352 177.499 -5.147 RESID 259 (L): CA 57.778 57.778 57.331 0.447 RESID 259 (L): CB 43.209 43.209 42.207 1.002 RESID 259 (L): H 8.116 8.116 8.378 -0.262 RESID 260 (Y): N 117.813 117.813 119.521 -1.708 RESID 260 (Y): HA 3.682 3.682 4.251 -0.569 RESID 260 (Y): C 171.089 171.089 178.000 -6.911 RESID 260 (Y): CA 61.747 61.747 62.321 -0.574 RESID 260 (Y): CB 38.406 38.406 38.047 0.359 RESID 260 (Y): H 8.477 8.477 8.264 0.213 RESID 261 (T): N 118.866 118.866 113.449 5.417 RESID 261 (T): HA 3.827 3.827 3.979 -0.152 RESID 261 (T): C 169.604 169.604 176.728 -7.124 RESID 261 (T): CA 67.637 67.637 65.466 2.171 RESID 261 (T): CB 67.215 67.215 68.288 -1.073 RESID 261 (T): H 7.916 7.916 8.255 -0.339 RESID 262 (L): N 120.913 120.913 122.564 -1.651 RESID 262 (L): HA 4.379 4.379 4.054 0.325 RESID 262 (L): C 171.467 171.467 177.671 -6.204 RESID 262 (L): CA 58.716 58.716 57.901 0.815 RESID 262 (L): CB 42.050 42.050 41.727 0.323 RESID 262 (L): H 8.140 8.140 7.735 0.405 RESID 263 (H): N 116.373 116.373 118.268 -1.895 RESID 263 (H): HA 4.489 4.489 4.561 -0.072 RESID 263 (H): C 171.098 171.098 177.610 -6.512 RESID 263 (H): CA 60.910 60.910 59.442 1.468 RESID 263 (H): CB 30.350 30.350 29.960 0.390 RESID 263 (H): H 8.079 8.079 8.202 -0.123 RESID 264 (R): N 119.190 119.190 119.431 -0.241 RESID 264 (R): HA 3.564 3.564 3.877 -0.313 RESID 264 (R): C 173.763 173.763 178.562 -4.799 RESID 264 (R): CA 59.263 59.263 58.445 0.818 RESID 264 (R): CB 29.798 29.798 29.522 0.276 RESID 264 (R): H 8.242 8.242 7.415 0.827 RESID 265 (I): N 119.519 119.519 120.670 -1.151 RESID 265 (I): HA 3.510 3.510 4.029 -0.519 RESID 265 (I): C 172.260 172.260 178.417 -6.157 RESID 265 (I): CA 64.922 64.922 64.864 0.058 RESID 265 (I): CB 37.464 37.464 37.934 -0.470 RESID 265 (I): H 8.680 8.680 7.725 0.955 RESID 266 (V): N 119.176 119.176 118.362 0.814 RESID 266 (V): HA 3.055 3.055 3.298 -0.243 RESID 266 (V): C 173.616 173.616 177.642 -4.026 RESID 266 (V): CA 66.994 66.994 66.885 0.110 RESID 266 (V): CB 30.737 30.737 30.951 -0.214 RESID 266 (V): H 8.173 8.173 7.832 0.341 RESID 267 (Q): N 118.481 118.481 119.648 -1.167 RESID 267 (Q): HA 3.680 3.680 3.868 -0.188 RESID 267 (Q): C 171.080 171.080 178.586 -7.506 RESID 267 (Q): CA 59.044 59.044 59.024 0.020 RESID 267 (Q): CB 27.370 27.370 28.303 -0.933 RESID 267 (Q): H 8.205 8.205 7.582 0.623 RESID 268 (E): N 122.392 122.392 119.422 2.970 RESID 268 (E): HA 3.915 3.915 4.014 -0.099 RESID 268 (E): C 173.145 173.145 178.129 -4.984 RESID 268 (E): CA 59.541 59.541 58.501 1.040 RESID 268 (E): CB 29.541 29.541 29.536 0.005 RESID 268 (E): H 8.096 8.096 7.749 0.347 RESID 269 (E): N 116.107 116.107 116.054 0.053 RESID 269 (E): HA 4.172 4.172 4.317 -0.145 RESID 269 (E): C 170.075 170.075 176.794 -6.719 RESID 269 (E): CA 55.508 55.508 55.138 0.370 RESID 269 (E): CB 28.751 28.751 29.339 -0.588 RESID 269 (E): H 7.553 7.553 7.459 0.094 RESID 270 (G): N 104.662 104.662 106.506 -1.844 RESID 270 (G): C 169.549 169.549 174.094 -4.545 RESID 270 (G): CA 44.657 44.657 44.718 -0.061 RESID 270 (G): H 7.465 7.465 7.731 -0.266 RESID 271 (G): N 109.997 109.997 106.479 3.518 RESID 271 (G): C 168.682 168.682 174.959 -6.277 RESID 271 (G): CA 43.366 43.366 44.309 -0.943 RESID 271 (G): H 8.552 8.552 7.654 0.898 RESID 272 (M): N 122.785 122.785 122.831 -0.046 RESID 272 (M): HA 3.193 3.193 3.866 -0.673 RESID 272 (M): C 171.430 171.430 177.399 -5.969 RESID 272 (M): CA 60.454 60.454 59.755 0.699 RESID 272 (M): CB 33.272 33.272 32.781 0.491 RESID 272 (M): H 9.315 9.315 8.822 0.493 RESID 273 (E): N 117.923 117.923 116.553 1.370 RESID 273 (E): HA 3.996 3.996 4.084 -0.088 RESID 273 (E): C 173.920 173.920 178.995 -5.075 RESID 273 (E): CA 60.317 60.317 59.326 0.991 RESID 273 (E): CB 28.529 28.529 28.853 -0.324 RESID 273 (E): H 8.965 8.965 8.471 0.494 RESID 274 (Q): N 120.947 120.947 119.035 1.912 RESID 274 (Q): HA 3.715 3.715 4.167 -0.452 RESID 274 (Q): C 172.048 172.048 178.370 -6.322 RESID 274 (Q): CA 58.606 58.606 58.438 0.168 RESID 274 (Q): CB 28.441 28.441 28.384 0.057 RESID 274 (Q): H 8.502 8.502 7.803 0.699 RESID 275 (T): N 116.860 116.860 116.093 0.767 RESID 275 (T): HA 3.426 3.426 3.907 -0.481 RESID 275 (T): C 171.172 171.172 176.209 -5.037 RESID 275 (T): CA 67.372 67.372 66.383 0.989 RESID 275 (T): CB 66.884 66.884 67.665 -0.781 RESID 275 (T): H 7.837 7.837 8.293 -0.456 RESID 276 (T): N 118.811 118.811 117.895 0.916 RESID 276 (T): HA 4.239 4.239 4.439 -0.200 RESID 276 (T): C 172.362 172.362 176.081 -3.719 RESID 276 (T): CA 66.534 66.534 66.753 -0.219 RESID 276 (T): CB 68.755 68.755 68.814 -0.059 RESID 276 (T): H 8.300 8.300 7.757 0.543 RESID 277 (K): N 125.636 125.636 120.516 5.120 RESID 277 (K): HA 3.974 3.974 4.047 -0.073 RESID 277 (K): C 172.352 172.352 177.459 -5.107 RESID 277 (K): CA 60.096 60.096 58.899 1.197 RESID 277 (K): CB 32.613 32.613 32.484 0.129 RESID 277 (K): H 8.894 8.894 7.728 1.166 RESID 278 (D): N 115.675 115.675 116.943 -1.268 RESID 278 (D): HA 4.726 4.726 4.569 0.157 RESID 278 (D): C 169.060 169.060 176.078 -7.018 RESID 278 (D): CA 54.301 54.301 54.550 -0.249 RESID 278 (D): CB 40.229 40.229 41.549 -1.320 RESID 278 (D): H 8.205 8.205 7.942 0.263 RESID 279 (R): N 117.481 117.481 116.390 1.091 RESID 279 (R): HA 4.261 4.261 4.080 0.181 RESID 279 (R): C 171.937 171.937 175.882 -3.945 RESID 279 (R): CA 57.171 57.171 57.641 -0.470 RESID 279 (R): CB 26.583 26.583 28.388 -1.805 RESID 279 (R): H 7.860 7.860 7.430 0.430 RESID 280 (K): N 114.580 114.580 118.414 -3.834 RESID 280 (K): HA 4.763 4.763 4.141 0.622 RESID 280 (K): C 171.522 171.522 177.273 -5.751 RESID 280 (K): CA 55.736 55.736 57.514 -1.778 RESID 280 (K): CB 33.772 33.772 31.189 2.583 RESID 280 (K): H 8.639 8.639 7.730 0.909 RESID 281 (W): N 121.950 121.950 120.461 1.489 RESID 281 (W): HA 3.907 3.907 4.186 -0.279 RESID 281 (W): C 172.813 172.813 177.836 -5.023 RESID 281 (W): CA 62.138 62.138 60.489 1.649 RESID 281 (W): CB 27.205 27.205 28.802 -1.597 RESID 281 (W): H 8.054 8.054 7.925 0.129 RESID 282 (A): N 121.291 121.291 120.802 0.489 RESID 282 (A): HA 4.254 4.254 4.047 0.207 RESID 282 (A): C 174.169 174.169 179.595 -5.426 RESID 282 (A): CA 55.165 55.165 54.954 0.211 RESID 282 (A): CB 17.947 17.947 18.241 -0.294 RESID 282 (A): H 8.646 8.646 7.669 0.977 RESID 283 (K): N 121.568 121.568 118.976 2.592 RESID 283 (K): HA 4.069 4.069 4.057 0.012 RESID 283 (K): C 173.588 173.588 178.761 -5.173 RESID 283 (K): CA 59.157 59.157 58.754 0.403 RESID 283 (K): CB 32.282 32.282 31.857 0.425 RESID 283 (K): H 7.377 7.377 7.815 -0.438 RESID 284 (V): N 120.437 120.437 118.219 2.218 RESID 284 (V): HA 3.243 3.243 3.550 -0.307 RESID 284 (V): C 171.818 171.818 177.943 -6.125 RESID 284 (V): CA 67.104 67.104 66.168 0.936 RESID 284 (V): CB 31.233 31.233 30.898 0.335 RESID 284 (V): H 7.910 7.910 7.949 -0.039 RESID 285 (A): N 119.442 119.442 121.453 -2.011 RESID 285 (A): HA 4.025 4.025 3.490 0.535 RESID 285 (A): C 173.726 173.726 179.330 -5.604 RESID 285 (A): CA 55.736 55.736 54.974 0.762 RESID 285 (A): CB 18.458 18.458 18.388 0.070 RESID 285 (A): H 8.114 8.114 7.528 0.586 RESID 286 (N): N 117.215 117.215 116.442 0.773 RESID 286 (N): HA 4.578 4.578 4.502 0.076 RESID 286 (N): C 174.575 174.575 178.238 -3.663 RESID 286 (N): CA 56.729 56.729 56.228 0.501 RESID 286 (N): CB 39.401 39.401 38.353 1.048 RESID 286 (N): H 8.245 8.245 7.934 0.311 RESID 287 (R): N 121.814 121.814 118.496 3.318 RESID 287 (R): HA 4.066 4.066 4.192 -0.126 RESID 287 (R): C 172.528 172.528 177.158 -4.630 RESID 287 (R): CA 59.916 59.916 58.011 1.905 RESID 287 (R): CB 30.180 30.180 29.686 0.494 RESID 287 (R): H 8.750 8.750 7.710 1.040 RESID 288 (M): N 117.248 117.248 116.635 0.613 RESID 288 (M): HA 4.176 4.176 4.710 -0.534 RESID 288 (M): C 168.313 168.313 174.881 -6.568 RESID 288 (M): CA 56.453 56.453 55.079 1.374 RESID 288 (M): CB 33.441 33.441 33.252 0.189 RESID 288 (M): H 7.774 7.774 7.402 0.372 RESID 289 (Q): N 110.683 110.683 113.814 -3.131 RESID 289 (Q): HA 3.892 3.892 3.972 -0.080 RESID 289 (Q): C 170.075 170.075 175.235 -5.160 RESID 289 (Q): CA 57.138 57.138 57.145 -0.007 RESID 289 (Q): CB 25.218 25.218 25.770 -0.552 RESID 289 (Q): H 7.901 7.901 7.710 0.191 RESID 290 (Y): N 118.584 118.584 120.856 -2.272 RESID 290 (Y): HA 4.894 4.894 4.412 0.481 RESID 290 (Y): CA 56.910 56.910 57.925 -1.015 RESID 290 (Y): CB 37.918 37.918 37.914 0.004 RESID 290 (Y): H 7.913 7.913 8.192 -0.279 RESID 291 (P): HA 4.510 4.510 4.464 0.046 RESID 291 (P): C 171.615 171.615 175.930 -4.315 RESID 291 (P): CA 63.043 63.043 63.025 0.018 RESID 291 (P): CB 32.131 32.131 30.630 1.501 RESID 292 (S): N 117.068 117.068 118.872 -1.804 RESID 292 (S): HA 4.740 4.740 4.254 0.486 RESID 292 (S): CA 58.109 58.109 59.400 -1.291 RESID 292 (S): CB 62.617 62.617 63.249 -0.632 RESID 292 (S): H 8.594 8.594 8.206 0.388 RESID 294 (K): HA 4.224 4.224 4.097 0.127 RESID 294 (K): C 172.565 172.565 178.536 -5.971 RESID 294 (K): CA 58.109 58.109 59.213 -1.104 RESID 294 (K): CB 32.392 32.392 32.337 0.055 RESID 295 (S): N 113.901 113.901 115.332 -1.431 RESID 295 (S): HA 3.892 3.892 4.226 -0.334 RESID 295 (S): C 175.027 175.027 176.205 -1.178 RESID 295 (S): CA 59.599 59.599 61.269 -1.670 RESID 295 (S): CB 62.579 62.579 62.602 -0.023 RESID 295 (S): H 8.223 8.223 7.938 0.285 RESID 296 (V): N 122.443 122.443 123.253 -0.810 RESID 296 (V): HA 3.760 3.760 3.795 -0.035 RESID 296 (V): C 172.288 172.288 178.430 -6.142 RESID 296 (V): CA 65.247 65.247 66.093 -0.846 RESID 296 (V): CB 31.564 31.564 31.343 0.220 RESID 296 (V): H 8.093 8.093 7.788 0.305 RESID 297 (G): N 109.331 109.331 106.467 2.864 RESID 297 (G): C 168.811 168.811 175.331 -6.520 RESID 297 (G): CA 48.286 48.286 47.109 1.177 RESID 297 (G): H 8.725 8.725 8.246 0.479 RESID 298 (A): N 121.568 121.568 124.108 -2.540 RESID 298 (A): HA 3.856 3.856 3.965 -0.109 RESID 298 (A): C 175.091 175.091 179.526 -4.435 RESID 298 (A): CA 54.687 54.687 54.610 0.077 RESID 298 (A): CB 18.016 18.016 18.158 -0.142 RESID 298 (A): H 7.739 7.739 7.904 -0.165 RESID 299 (T): N 118.554 118.554 116.419 2.135 RESID 299 (T): HA 3.750 3.750 3.801 -0.051 RESID 299 (T): C 169.743 169.743 175.933 -6.190 RESID 299 (T): CA 66.001 66.001 66.931 -0.930 RESID 299 (T): CB 68.374 68.374 68.646 -0.272 RESID 299 (T): H 7.697 7.697 7.730 -0.033 RESID 300 (L): N 120.264 120.264 120.971 -0.707 RESID 300 (L): HA 3.900 3.900 4.001 -0.101 RESID 300 (L): C 171.854 171.854 178.658 -6.804 RESID 300 (L): CA 58.385 58.385 57.058 1.327 RESID 300 (L): CB 41.183 41.183 41.463 -0.280 RESID 300 (L): H 8.235 8.235 7.398 0.837 RESID 301 (K): N 120.637 120.637 119.819 0.818 RESID 301 (K): HA 1.850 1.850 2.091 -0.241 RESID 301 (K): C 171.753 171.753 178.194 -6.441 RESID 301 (K): CA 58.495 58.495 58.723 -0.228 RESID 301 (K): CB 32.464 32.464 31.461 1.003 RESID 301 (K): H 7.562 7.562 7.746 -0.184 RESID 302 (A): N 118.934 118.934 120.631 -1.697 RESID 302 (A): HA 4.040 4.040 3.984 0.056 RESID 302 (A): C 175.691 175.691 179.464 -3.773 RESID 302 (A): CA 54.687 54.687 54.713 -0.026 RESID 302 (A): CB 17.685 17.685 18.282 -0.597 RESID 302 (A): H 7.042 7.042 7.600 -0.558 RESID 303 (H): N 115.831 115.831 118.158 -2.327 RESID 303 (H): HA 4.748 4.748 4.072 0.676 RESID 303 (H): C 172.906 172.906 177.966 -5.060 RESID 303 (H): CA 58.716 58.716 59.117 -0.401 RESID 303 (H): CB 31.078 31.078 29.941 1.137 RESID 303 (H): H 7.970 7.970 7.737 0.233 RESID 304 (Y): N 122.513 122.513 118.418 4.095 RESID 304 (Y): HA 3.789 3.789 4.211 -0.422 RESID 304 (Y): C 174.372 174.372 178.132 -3.760 RESID 304 (Y): CA 63.020 63.020 62.119 0.901 RESID 304 (Y): CB 39.897 39.897 38.480 1.417 RESID 304 (Y): H 9.226 9.226 7.977 1.249 RESID 305 (E): N 119.209 119.209 118.288 0.921 RESID 305 (E): HA 4.055 4.055 4.221 -0.166 RESID 305 (E): C 172.435 172.435 178.639 -6.204 RESID 305 (E): CA 59.875 59.875 59.013 0.862 RESID 305 (E): CB 30.225 30.225 29.595 0.630 RESID 305 (E): H 8.955 8.955 7.997 0.958 RESID 306 (R): N 115.344 115.344 117.251 -1.907 RESID 306 (R): HA 4.353 4.353 4.418 -0.065 RESID 306 (R): C 172.076 172.076 177.942 -5.866 RESID 306 (R): CA 58.661 58.661 58.474 0.187 RESID 306 (R): CB 31.951 31.951 30.448 1.503 RESID 306 (R): H 7.963 7.963 7.960 0.003 RESID 307 (I): N 113.560 113.560 118.408 -4.848 RESID 307 (I): HA 4.272 4.272 4.083 0.189 RESID 307 (I): C 171.301 171.301 177.803 -6.502 RESID 307 (I): CA 64.037 64.037 64.111 -0.074 RESID 307 (I): CB 40.427 40.427 38.742 1.685 RESID 307 (I): H 8.483 8.483 7.564 0.919 RESID 308 (L): N 116.991 116.991 119.934 -2.943 RESID 308 (L): HA 4.615 4.615 4.203 0.412 RESID 308 (L): C 173.053 173.053 177.872 -4.819 RESID 308 (L): CA 56.453 56.453 56.589 -0.136 RESID 308 (L): CB 43.376 43.376 41.890 1.486 RESID 308 (L): H 7.531 7.531 8.350 -0.819 RESID 309 (H): N 120.003 120.003 119.133 0.870 RESID 309 (H): HA 4.895 4.895 4.565 0.330 RESID 309 (H): CA 61.036 61.036 62.203 -1.167 RESID 309 (H): CB 28.143 28.143 28.460 -0.317 RESID 309 (H): H 8.995 8.995 8.488 0.507 RESID 310 (P): HA 4.025 4.025 4.409 -0.384 RESID 310 (P): C 173.856 173.856 177.515 -3.659 RESID 310 (P): CA 59.146 59.146 64.225 -5.079 RESID 310 (P): CB 31.957 31.957 31.475 0.482 RESID 311 (F): N 119.891 119.891 121.389 -1.498 RESID 311 (F): HA 2.744 2.744 4.096 -1.352 RESID 311 (F): C 171.117 171.117 176.520 -5.403 RESID 311 (F): CA 59.448 59.448 60.242 -0.794 RESID 311 (F): CB 38.849 38.849 39.141 -0.292 RESID 311 (F): H 7.967 7.967 7.663 0.304 RESID 312 (E): N 122.354 122.354 119.502 2.852 RESID 312 (E): HA 3.739 3.739 3.946 -0.207 RESID 312 (E): C 173.588 173.588 179.070 -5.482 RESID 312 (E): CA 58.882 58.882 59.299 -0.417 RESID 312 (E): CB 28.936 28.936 28.865 0.071 RESID 312 (E): H 8.248 8.248 7.903 0.345 RESID 313 (V): N 119.330 119.330 119.430 -0.100 RESID 313 (V): HA 3.575 3.575 3.575 -0.000 RESID 313 (V): C 173.007 173.007 177.735 -4.728 RESID 313 (V): CA 65.614 65.614 66.016 -0.402 RESID 313 (V): CB 31.895 31.895 31.738 0.158 RESID 313 (V): H 7.916 7.916 7.483 0.433 RESID 314 (Y): N 120.958 120.958 119.602 1.356 RESID 314 (Y): HA 4.179 4.179 3.833 0.346 RESID 314 (Y): C 172.122 172.122 176.755 -4.633 RESID 314 (Y): CA 60.744 60.744 61.027 -0.283 RESID 314 (Y): CB 39.361 39.361 38.300 1.061 RESID 314 (Y): H 7.397 7.397 7.300 0.097 RESID 315 (T): N 110.904 110.904 109.633 1.271 RESID 315 (T): HA 3.715 3.715 3.875 -0.160 RESID 315 (T): C 170.111 170.111 175.740 -5.629 RESID 315 (T): CA 63.885 63.885 63.822 0.063 RESID 315 (T): CB 69.201 69.201 69.149 0.052 RESID 315 (T): H 7.851 7.851 7.652 0.199 RESID 316 (S): N 116.462 116.462 116.874 -0.412 RESID 316 (S): HA 4.261 4.261 4.291 -0.030 RESID 316 (S): C 169.678 169.678 175.832 -6.154 RESID 316 (S): CA 59.971 59.971 59.299 0.672 RESID 316 (S): CB 63.498 63.498 64.168 -0.671 RESID 316 (S): H 7.668 7.668 7.817 -0.149 RESID 317 (G): N 109.331 109.331 108.370 0.961 RESID 317 (G): C 168.452 168.452 173.894 -5.442 RESID 317 (G): CA 45.471 45.471 44.801 0.670 RESID 317 (G): H 7.915 7.915 7.866 0.049 RESID 318 (K): N 120.383 120.383 123.257 -2.874 RESID 318 (K): HA 4.313 4.313 4.190 0.123 RESID 318 (K): C 170.333 170.333 176.909 -6.576 RESID 318 (K): CA 56.053 56.053 55.787 0.266 RESID 318 (K): CB 33.275 33.275 31.301 1.974 RESID 318 (K): H 7.667 7.667 7.642 0.025 RESID 319 (V): N 121.568 121.568 123.762 -2.194 RESID 319 (V): HA 4.077 4.077 3.754 0.323 RESID 319 (V): C 169.632 169.632 176.241 -6.609 RESID 319 (V): CA 62.560 62.560 62.611 -0.051 RESID 319 (V): CB 32.889 32.889 31.053 1.836 RESID 319 (V): H 8.065 8.065 8.412 -0.347 N HA C CA CB H RESID 216 (V): 2.468 -0.386 -4.332 0.679 -0.567 -0.187 RESID 217 (Q): -3.622 -0.253 -4.274 0.754 0.859 -0.204 RESID 218 (R): 3.636 0.303 -5.037 -0.363 0.975 0.429 RESID 219 (L): 2.572 -0.087 -3.974 -0.426 -0.518 -0.155 RESID 220 (N): 5.721 -0.162 -4.473 0.965 -1.613 0.777 RESID 221 (E): -1.442 -0.292 -5.176 1.244 -0.567 -0.362 RESID 222 (L): 0.840 -0.096 -4.402 0.885 -0.698 -0.018 RESID 223 (E): 4.621 -0.225 -2.429 2.030 -2.248 -0.069 RESID 224 (A): -5.519 -0.411 -3.147 3.010 0.092 -0.606 RESID 225 (K): -5.332 -0.183 -3.392 1.858 -0.407 -0.411 RESID 226 (T): 3.084 -0.365 -5.477 4.197 -0.848 0.082 RESID 227 (R): -0.943 -0.284 -5.335 1.401 0.260 -0.324 RESID 228 (V): -1.885 0.008 -4.343 1.529 0.566 -0.249 RESID 229 (K): 3.057 -0.497 -6.451 0.872 0.686 -0.288 RESID 230 (L): 0.159 -0.268 -3.609 3.165 1.240 0.543 RESID 231 (N): -1.631 0.347 -5.098 -0.515 0.367 0.860 RESID 232 (F): 4.956 0.039 -7.269 0.840 1.554 0.877 RESID 233 (L): -1.517 0.162 -6.048 -0.022 0.043 0.817 RESID 234 (D): 0.474 0.080 -5.348 -0.716 0.558 0.030 RESID 235 (Q): -0.420 -0.081 -4.544 0.331 0.003 -0.045 RESID 236 (I): -0.032 -0.573 -4.931 1.390 -0.935 0.540 RESID 237 (A): 1.496 0.153 -3.914 0.970 0.059 0.465 RESID 238 (K): 0.103 -0.134 -4.429 0.737 0.053 0.696 RESID 239 (F): 0.274 -0.431 -5.591 0.082 -0.842 0.488 RESID 240 (W): 0.145 -0.464 -4.711 0.826 -0.415 -0.996 RESID 241 (E): -0.382 0.183 -2.466 0.024 0.202 0.274 RESID 242 (L): 4.183 -0.035 -6.604 -0.126 -0.277 0.608 RESID 243 (Q): -2.989 0.213 -6.526 -3.139 -0.279 -0.234 RESID 244 (G): -1.012 ----- -5.952 0.461 ----- -0.287 RESID 245 (S): -1.386 0.103 -7.580 -1.645 0.470 -0.156 RESID 246 (S): -3.321 0.014 -5.523 -0.156 0.975 -0.178 RESID 247 (L): -2.419 0.044 -6.881 1.972 -0.087 0.937 RESID 248 (K): 11.121 0.560 -4.898 -2.577 2.003 -0.238 RESID 249 (I): 9.184 -0.331 ----- 1.857 1.022 0.800 RESID 250 (P): ----- -0.017 -8.024 -1.270 0.125 ----- RESID 251 (M): 1.891 -0.270 -5.597 -2.493 -0.243 0.604 RESID 252 (V): 6.763 0.056 -6.423 -2.444 1.576 0.466 RESID 253 (E): 5.517 -0.420 -6.816 -0.354 -2.137 1.161 RESID 254 (R): -12.696 -0.535 -6.722 3.268 -0.468 0.987 RESID 255 (K): -5.009 0.570 -7.261 -1.811 3.560 -0.021 RESID 256 (A): 5.759 0.246 -2.800 1.053 -0.695 0.439 RESID 257 (L): 3.034 -0.221 -6.335 0.696 0.857 -0.015 RESID 258 (D): 0.893 -0.207 -5.746 -1.142 -3.457 0.506 RESID 259 (L): 1.079 -0.137 -5.147 0.447 1.002 -0.262 RESID 260 (Y): -1.708 -0.569 -6.911 -0.574 0.359 0.213 RESID 261 (T): 5.417 -0.152 -7.124 2.171 -1.073 -0.339 RESID 262 (L): -1.651 0.325 -6.204 0.815 0.323 0.405 RESID 263 (H): -1.895 -0.072 -6.512 1.468 0.390 -0.123 RESID 264 (R): -0.241 -0.313 -4.799 0.818 0.276 0.827 RESID 265 (I): -1.151 -0.519 -6.157 0.058 -0.470 0.955 RESID 266 (V): 0.814 -0.243 -4.026 0.110 -0.214 0.341 RESID 267 (Q): -1.167 -0.188 -7.506 0.020 -0.933 0.623 RESID 268 (E): 2.970 -0.099 -4.984 1.040 0.005 0.347 RESID 269 (E): 0.053 -0.145 -6.719 0.370 -0.588 0.094 RESID 270 (G): -1.844 ----- -4.545 -0.061 ----- -0.266 RESID 271 (G): 3.518 ----- -6.277 -0.943 ----- 0.898 RESID 272 (M): -0.046 -0.673 -5.969 0.699 0.491 0.493 RESID 273 (E): 1.370 -0.088 -5.075 0.991 -0.324 0.494 RESID 274 (Q): 1.912 -0.452 -6.322 0.168 0.057 0.699 RESID 275 (T): 0.767 -0.481 -5.037 0.989 -0.781 -0.456 RESID 276 (T): 0.916 -0.200 -3.719 -0.219 -0.059 0.543 RESID 277 (K): 5.120 -0.073 -5.107 1.197 0.129 1.166 RESID 278 (D): -1.268 0.157 -7.018 -0.249 -1.320 0.263 RESID 279 (R): 1.091 0.181 -3.945 -0.470 -1.805 0.430 RESID 280 (K): -3.834 0.622 -5.751 -1.778 2.583 0.909 RESID 281 (W): 1.489 -0.279 -5.023 1.649 -1.597 0.129 RESID 282 (A): 0.489 0.207 -5.426 0.211 -0.294 0.977 RESID 283 (K): 2.592 0.012 -5.173 0.403 0.425 -0.438 RESID 284 (V): 2.218 -0.307 -6.125 0.936 0.335 -0.039 RESID 285 (A): -2.011 0.535 -5.604 0.762 0.070 0.586 RESID 286 (N): 0.773 0.076 -3.663 0.501 1.048 0.311 RESID 287 (R): 3.318 -0.126 -4.630 1.905 0.494 1.040 RESID 288 (M): 0.613 -0.534 -6.568 1.374 0.189 0.372 RESID 289 (Q): -3.131 -0.080 -5.160 -0.007 -0.552 0.191 RESID 290 (Y): -2.272 0.481 ----- -1.015 0.004 -0.279 RESID 291 (P): ----- 0.046 -4.315 0.018 1.501 ----- RESID 292 (S): -1.804 0.486 ----- -1.291 -0.632 0.388 RESID 294 (K): ----- 0.127 -5.971 -1.104 0.055 ----- RESID 295 (S): -1.431 -0.334 -1.178 -1.670 -0.023 0.285 RESID 296 (V): -0.810 -0.035 -6.142 -0.846 0.220 0.305 RESID 297 (G): 2.864 ----- -6.520 1.177 ----- 0.479 RESID 298 (A): -2.540 -0.109 -4.435 0.077 -0.142 -0.165 RESID 299 (T): 2.135 -0.051 -6.190 -0.930 -0.272 -0.033 RESID 300 (L): -0.707 -0.101 -6.804 1.327 -0.280 0.837 RESID 301 (K): 0.818 -0.241 -6.441 -0.228 1.003 -0.184 RESID 302 (A): -1.697 0.056 -3.773 -0.026 -0.597 -0.558 RESID 303 (H): -2.327 0.676 -5.060 -0.401 1.137 0.233 RESID 304 (Y): 4.095 -0.422 -3.760 0.901 1.417 1.249 RESID 305 (E): 0.921 -0.166 -6.204 0.862 0.630 0.958 RESID 306 (R): -1.907 -0.065 -5.866 0.187 1.503 0.003 RESID 307 (I): -4.848 0.189 -6.502 -0.074 1.685 0.919 RESID 308 (L): -2.943 0.412 -4.819 -0.136 1.486 -0.819 RESID 309 (H): 0.870 0.330 ----- -1.167 -0.317 0.507 RESID 310 (P): ----- -0.384 -3.659 -5.079 0.482 ----- RESID 311 (F): -1.498 -1.352 -5.403 -0.794 -0.292 0.304 RESID 312 (E): 2.852 -0.207 -5.482 -0.417 0.071 0.345 RESID 313 (V): -0.100 -0.000 -4.728 -0.402 0.158 0.433 RESID 314 (Y): 1.356 0.346 -4.633 -0.283 1.061 0.097 RESID 315 (T): 1.271 -0.160 -5.629 0.063 0.052 0.199 RESID 316 (S): -0.412 -0.030 -6.154 0.672 -0.671 -0.149 RESID 317 (G): 0.961 ----- -5.442 0.670 ----- 0.049 RESID 318 (K): -2.874 0.123 -6.576 0.266 1.974 0.025 RESID 319 (V): -2.194 0.323 -6.609 -0.051 1.836 -0.347 DATA CS_STAT_INFO N RMS: 3.250 ppm Count: 100 Average Difference: -0.361 +/- 3.246 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 109 Average Difference: 0.055 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 5.483 ppm Count: 100 Average Difference: 5.336 +/- 1.266 ppm DATA CS_STAT_INFO CA RMS: 1.348 ppm Count: 104 Average Difference: -0.230 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 99 Average Difference: -0.091 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 100 Average Difference: -0.248 +/- 0.480 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 120.919 0.726 RESID 215 (R): HA 4.317 4.317 4.196 0.121 RESID 215 (R): C 171.071 171.071 176.618 -5.547 RESID 215 (R): CA 56.297 56.297 57.571 -1.274 RESID 215 (R): CB 30.757 30.757 29.535 1.222 RESID 215 (R): H 8.454 8.454 8.492 -0.038 RESID 216 (V): N 122.062 122.062 113.100 8.962 RESID 216 (V): HA 4.077 4.077 4.116 -0.039 RESID 216 (V): C 170.453 170.453 176.159 -5.706 RESID 216 (V): CA 62.586 62.586 62.425 0.161 RESID 216 (V): CB 32.944 32.944 31.426 1.518 RESID 216 (V): H 8.260 8.260 7.547 0.713 RESID 217 (Q): N 124.542 124.542 120.390 4.152 RESID 217 (Q): HA 4.313 4.313 4.546 -0.233 RESID 217 (Q): C 170.333 170.333 174.938 -4.605 RESID 217 (Q): CA 55.957 55.957 54.963 0.994 RESID 217 (Q): CB 29.771 29.771 31.818 -2.047 RESID 217 (Q): H 8.472 8.472 7.531 0.941 RESID 218 (R): N 122.742 122.742 120.426 2.316 RESID 218 (R): HA 4.320 4.320 3.973 0.347 RESID 218 (R): C 170.932 170.932 175.135 -4.203 RESID 218 (R): CA 56.180 56.180 56.444 -0.264 RESID 218 (R): CB 30.737 30.737 29.770 0.967 RESID 218 (R): H 8.433 8.433 8.804 -0.371 RESID 219 (L): N 123.164 123.164 125.804 -2.640 RESID 219 (L): HA 4.299 4.299 4.411 -0.112 RESID 219 (L): C 171.956 171.956 176.118 -4.162 RESID 219 (L): CA 56.018 56.018 54.923 1.095 RESID 219 (L): CB 42.167 42.167 40.512 1.655 RESID 219 (L): H 8.339 8.339 8.445 -0.106 RESID 220 (N): N 119.025 119.025 121.979 -2.954 RESID 220 (N): HA 4.623 4.623 5.014 -0.391 RESID 220 (N): C 170.314 170.314 175.293 -4.979 RESID 220 (N): CA 53.804 53.804 52.707 1.097 RESID 220 (N): CB 38.545 38.545 40.803 -2.258 RESID 220 (N): H 8.541 8.541 7.966 0.575 RESID 221 (E): N 121.112 121.112 120.358 0.754 RESID 221 (E): HA 4.176 4.176 3.853 0.323 RESID 221 (E): C 171.882 171.882 176.010 -4.128 RESID 221 (E): CA 58.212 58.212 58.622 -0.410 RESID 221 (E): CB 29.971 29.971 28.569 1.402 RESID 221 (E): H 8.380 8.380 8.708 -0.328 RESID 222 (L): N 121.204 121.204 121.286 -0.082 RESID 222 (L): HA 4.224 4.224 4.135 0.089 RESID 222 (L): C 173.228 173.228 177.257 -4.029 RESID 222 (L): CA 56.860 56.860 56.646 0.214 RESID 222 (L): CB 42.070 42.070 42.557 -0.487 RESID 222 (L): H 8.114 8.114 7.844 0.270 RESID 223 (E): N 121.068 121.068 119.848 1.220 RESID 223 (E): HA 4.164 4.164 4.362 -0.198 RESID 223 (E): C 172.352 172.352 174.735 -2.383 RESID 223 (E): CA 58.261 58.261 55.552 2.709 RESID 223 (E): CB 29.909 29.909 28.615 1.294 RESID 223 (E): H 8.301 8.301 8.449 -0.148 RESID 224 (A): N 123.492 123.492 125.873 -2.381 RESID 224 (A): HA 4.136 4.136 4.571 -0.435 RESID 224 (A): C 173.892 173.892 176.149 -2.257 RESID 224 (A): CA 54.749 54.749 51.839 2.910 RESID 224 (A): CB 18.823 18.823 21.662 -2.839 RESID 224 (A): H 8.276 8.276 8.023 0.253 RESID 225 (K): N 117.881 117.881 120.104 -2.223 RESID 225 (K): HA 4.151 4.151 4.353 -0.202 RESID 225 (K): C 172.906 172.906 174.811 -1.905 RESID 225 (K): CA 58.330 58.330 56.636 1.694 RESID 225 (K): CB 32.392 32.392 33.420 -1.028 RESID 225 (K): H 8.203 8.203 8.729 -0.526 RESID 226 (T): N 115.404 115.404 112.158 3.246 RESID 226 (T): HA 4.003 4.003 4.500 -0.497 RESID 226 (T): C 169.899 169.899 174.394 -4.495 RESID 226 (T): CA 65.118 65.118 61.297 3.821 RESID 226 (T): CB 69.153 69.153 70.051 -0.898 RESID 226 (T): H 7.959 7.959 7.514 0.445 RESID 227 (R): N 121.500 121.500 124.803 -3.303 RESID 227 (R): HA 4.033 4.033 4.272 -0.239 RESID 227 (R): C 172.371 172.371 177.754 -5.383 RESID 227 (R): CA 58.826 58.826 57.228 1.597 RESID 227 (R): CB 29.964 29.964 29.927 0.037 RESID 227 (R): H 8.145 8.145 8.652 -0.507 RESID 228 (V): N 118.424 118.424 119.995 -1.571 RESID 228 (V): HA 3.789 3.789 3.704 0.085 RESID 228 (V): C 172.675 172.675 176.852 -4.177 RESID 228 (V): CA 65.835 65.835 65.030 0.805 RESID 228 (V): CB 31.967 31.967 31.564 0.403 RESID 228 (V): H 7.693 7.693 7.923 -0.230 RESID 229 (K): N 121.690 121.690 118.656 3.034 RESID 229 (K): HA 3.388 3.388 3.375 0.013 RESID 229 (K): C 172.426 172.426 178.065 -5.639 RESID 229 (K): CA 59.579 59.579 58.547 1.032 RESID 229 (K): CB 32.353 32.353 31.252 1.101 RESID 229 (K): H 7.452 7.452 7.775 -0.323 RESID 230 (L): N 118.811 118.811 118.126 0.685 RESID 230 (L): HA 4.081 4.081 4.238 -0.157 RESID 230 (L): C 174.169 174.169 177.808 -3.639 RESID 230 (L): CA 57.723 57.723 55.301 2.422 RESID 230 (L): CB 41.559 41.559 40.519 1.040 RESID 230 (L): H 8.124 8.124 7.487 0.637 RESID 231 (N): N 118.210 118.210 119.915 -1.705 RESID 231 (N): HA 4.541 4.541 4.398 0.143 RESID 231 (N): C 171.633 171.633 177.458 -5.825 RESID 231 (N): CA 55.957 55.957 56.086 -0.129 RESID 231 (N): CB 38.407 38.407 38.211 0.196 RESID 231 (N): H 8.471 8.471 7.455 1.016 RESID 232 (F): N 121.787 121.787 119.187 2.600 RESID 232 (F): HA 4.276 4.276 4.237 0.039 RESID 232 (F): C 170.536 170.536 177.838 -7.302 RESID 232 (F): CA 61.899 61.899 60.477 1.422 RESID 232 (F): CB 39.803 39.803 37.852 1.951 RESID 232 (F): H 7.995 7.995 7.231 0.764 RESID 233 (L): N 118.634 118.634 118.808 -0.174 RESID 233 (L): HA 4.062 4.062 4.058 0.004 RESID 233 (L): C 172.260 172.260 179.188 -6.928 RESID 233 (L): CA 57.447 57.447 56.842 0.605 RESID 233 (L): CB 41.709 41.709 40.666 1.043 RESID 233 (L): H 8.301 8.301 7.588 0.713 RESID 234 (D): N 119.355 119.355 119.879 -0.524 RESID 234 (D): HA 4.431 4.431 4.310 0.121 RESID 234 (D): C 173.053 173.053 178.555 -5.502 RESID 234 (D): CA 57.505 57.505 57.349 0.157 RESID 234 (D): CB 41.507 41.507 41.117 0.390 RESID 234 (D): H 8.186 8.186 7.659 0.527 RESID 235 (Q): N 118.273 118.273 118.895 -0.622 RESID 235 (Q): HA 4.029 4.029 4.069 -0.040 RESID 235 (Q): C 173.210 173.210 178.791 -5.581 RESID 235 (Q): CA 59.066 59.066 58.771 0.295 RESID 235 (Q): CB 28.658 28.658 28.920 -0.262 RESID 235 (Q): H 7.985 7.985 8.054 -0.069 RESID 236 (I): N 119.891 119.891 119.165 0.726 RESID 236 (I): HA 3.302 3.302 3.803 -0.501 RESID 236 (I): C 171.836 171.836 177.089 -5.253 RESID 236 (I): CA 63.905 63.905 62.802 1.103 RESID 236 (I): CB 36.807 36.807 37.671 -0.864 RESID 236 (I): H 7.969 7.969 7.400 0.569 RESID 237 (A): N 124.290 124.290 122.916 1.374 RESID 237 (A): HA 4.187 4.187 4.047 0.140 RESID 237 (A): C 175.257 175.257 178.928 -3.671 RESID 237 (A): CA 55.957 55.957 55.483 0.474 RESID 237 (A): CB 18.126 18.126 18.023 0.103 RESID 237 (A): H 8.202 8.202 8.088 0.114 RESID 238 (K): N 119.241 119.241 119.021 0.220 RESID 238 (K): HA 4.042 4.042 4.047 -0.005 RESID 238 (K): C 173.846 173.846 178.880 -5.034 RESID 238 (K): CA 58.992 58.992 59.166 -0.174 RESID 238 (K): CB 32.298 32.298 32.296 0.002 RESID 238 (K): H 8.264 8.264 7.605 0.659 RESID 239 (F): N 119.889 119.889 120.299 -0.410 RESID 239 (F): HA 3.991 3.991 4.188 -0.197 RESID 239 (F): C 171.541 171.541 176.821 -5.280 RESID 239 (F): CA 61.034 61.034 60.972 0.062 RESID 239 (F): CB 38.849 38.849 38.993 -0.144 RESID 239 (F): H 7.962 7.962 7.460 0.502 RESID 240 (W): N 119.408 119.408 117.623 1.785 RESID 240 (W): HA 4.010 4.010 4.329 -0.319 RESID 240 (W): C 173.219 173.219 178.694 -5.475 RESID 240 (W): CA 60.877 60.877 58.698 2.179 RESID 240 (W): CB 28.500 28.500 29.181 -0.681 RESID 240 (W): H 7.941 7.941 7.897 0.044 RESID 241 (E): N 121.346 121.346 119.102 2.244 RESID 241 (E): HA 4.186 4.186 4.134 0.052 RESID 241 (E): C 175.645 175.645 177.468 -1.823 RESID 241 (E): CA 59.542 59.542 58.403 1.139 RESID 241 (E): CB 29.578 29.578 29.041 0.537 RESID 241 (E): H 8.270 8.270 8.177 0.093 RESID 242 (L): N 122.138 122.138 118.863 3.275 RESID 242 (L): HA 4.062 4.062 4.091 -0.029 RESID 242 (L): C 173.182 173.182 178.633 -5.451 RESID 242 (L): CA 57.447 57.447 56.649 0.798 RESID 242 (L): CB 41.423 41.423 42.258 -0.835 RESID 242 (L): H 7.992 7.992 7.309 0.683 RESID 243 (Q): N 114.935 114.935 115.791 -0.856 RESID 243 (Q): HA 4.084 4.084 4.141 -0.057 RESID 243 (Q): C 171.024 171.024 176.642 -5.618 RESID 243 (Q): CA 54.743 54.743 55.482 -0.739 RESID 243 (Q): CB 28.419 28.419 29.197 -0.778 RESID 243 (Q): H 7.284 7.284 7.413 -0.129 RESID 244 (G): N 106.984 106.984 110.136 -3.152 RESID 244 (G): C 168.719 168.719 173.617 -4.898 RESID 244 (G): CA 45.416 45.416 45.273 0.143 RESID 244 (G): H 7.880 7.880 7.795 0.085 RESID 245 (S): N 115.512 115.512 116.773 -1.261 RESID 245 (S): HA 4.748 4.748 4.701 0.047 RESID 245 (S): C 167.243 167.243 173.391 -6.148 RESID 245 (S): CA 55.630 55.630 57.093 -1.463 RESID 245 (S): CB 64.455 64.455 64.313 0.142 RESID 245 (S): H 7.967 7.967 8.174 -0.207 RESID 246 (S): N 115.591 115.591 118.855 -3.264 RESID 246 (S): HA 4.401 4.401 4.451 -0.050 RESID 246 (S): C 168.193 168.193 173.704 -5.511 RESID 246 (S): CA 58.054 58.054 58.100 -0.046 RESID 246 (S): CB 64.069 64.069 62.441 1.628 RESID 246 (S): H 8.366 8.366 8.360 0.006 RESID 247 (L): N 125.274 125.274 125.348 -0.074 RESID 247 (L): HA 3.959 3.959 4.233 -0.274 RESID 247 (L): C 169.743 169.743 177.225 -7.482 RESID 247 (L): CA 55.582 55.582 54.191 1.391 RESID 247 (L): CB 42.936 42.936 43.301 -0.365 RESID 247 (L): H 9.053 9.053 7.751 1.302 RESID 248 (K): N 129.804 129.804 122.043 7.761 RESID 248 (K): HA 4.468 4.468 3.958 0.510 RESID 248 (K): C 169.660 169.660 174.742 -5.082 RESID 248 (K): CA 54.318 54.318 57.154 -2.836 RESID 248 (K): CB 33.226 33.226 31.038 2.188 RESID 248 (K): H 8.121 8.121 8.493 -0.372 RESID 249 (I): N 126.783 126.783 119.112 7.671 RESID 249 (I): HA 3.991 3.991 4.357 -0.366 RESID 249 (I): CA 59.083 59.083 57.150 1.933 RESID 249 (I): CB 37.635 37.635 36.200 1.435 RESID 249 (I): H 8.674 8.674 8.133 0.541 RESID 250 (P): HA 4.372 4.372 4.398 -0.026 RESID 250 (P): C 168.996 168.996 177.101 -8.105 RESID 250 (P): CA 62.193 62.193 64.287 -2.094 RESID 250 (P): CB 32.576 32.576 32.365 0.211 RESID 251 (M): N 117.438 117.438 117.722 -0.284 RESID 251 (M): HA 4.763 4.763 4.793 -0.030 RESID 251 (M): C 171.144 171.144 177.003 -5.859 RESID 251 (M): CA 53.694 53.694 55.615 -1.921 RESID 251 (M): CB 33.330 33.330 31.707 1.623 RESID 251 (M): H 8.299 8.299 7.972 0.327 RESID 252 (V): N 124.530 124.530 124.612 -0.082 RESID 252 (V): HA 4.195 4.195 4.078 0.117 RESID 252 (V): C 169.724 169.724 176.136 -6.412 RESID 252 (V): CA 61.806 61.806 64.321 -2.515 RESID 252 (V): CB 34.563 34.563 33.078 1.484 RESID 252 (V): H 8.914 8.914 8.727 0.187 RESID 253 (E): N 126.297 126.297 118.337 7.960 RESID 253 (E): HA 3.767 3.767 4.424 -0.657 RESID 253 (E): C 169.872 169.872 175.553 -5.681 RESID 253 (E): CA 57.355 57.355 55.846 1.509 RESID 253 (E): CB 27.203 27.203 28.422 -1.219 RESID 253 (E): H 9.482 9.482 8.426 1.056 RESID 254 (R): N 107.598 107.598 114.538 -6.940 RESID 254 (R): HA 3.707 3.707 4.093 -0.386 RESID 254 (R): C 169.235 169.235 175.866 -6.631 RESID 254 (R): CA 58.105 58.105 56.966 1.139 RESID 254 (R): CB 27.337 27.337 28.089 -0.752 RESID 254 (R): H 8.651 8.651 8.082 0.569 RESID 255 (K): N 118.768 118.768 118.657 0.111 RESID 255 (K): HA 4.674 4.674 4.317 0.357 RESID 255 (K): C 169.604 169.604 176.011 -6.407 RESID 255 (K): CA 54.743 54.743 54.936 -0.193 RESID 255 (K): CB 36.392 36.392 29.809 6.583 RESID 255 (K): H 7.718 7.718 8.233 -0.515 RESID 256 (A): N 126.745 126.745 121.815 4.930 RESID 256 (A): HA 4.321 4.321 4.056 0.265 RESID 256 (A): C 173.062 173.062 175.921 -2.859 RESID 256 (A): CA 53.341 53.341 53.225 0.116 RESID 256 (A): CB 18.347 18.347 18.201 0.146 RESID 256 (A): H 8.762 8.762 7.657 1.105 RESID 257 (L): N 125.939 125.939 120.165 5.774 RESID 257 (L): HA 4.180 4.180 4.499 -0.319 RESID 257 (L): C 169.604 169.604 175.604 -6.000 RESID 257 (L): CA 55.245 55.245 54.574 0.671 RESID 257 (L): CB 43.351 43.351 43.574 -0.223 RESID 257 (L): H 8.397 8.397 8.522 -0.125 RESID 258 (D): N 126.703 126.703 125.054 1.649 RESID 258 (D): HA 4.755 4.755 4.950 -0.195 RESID 258 (D): C 169.936 169.936 176.388 -6.452 RESID 258 (D): CA 52.370 52.370 53.721 -1.351 RESID 258 (D): CB 39.456 39.456 41.286 -1.830 RESID 258 (D): H 8.766 8.766 8.212 0.554 RESID 259 (L): N 125.336 125.336 123.307 2.029 RESID 259 (L): HA 3.981 3.981 4.181 -0.200 RESID 259 (L): C 172.352 172.352 177.489 -5.137 RESID 259 (L): CA 57.778 57.778 57.509 0.269 RESID 259 (L): CB 43.209 43.209 42.167 1.042 RESID 259 (L): H 8.116 8.116 8.312 -0.196 RESID 260 (Y): N 117.813 117.813 119.473 -1.660 RESID 260 (Y): HA 3.682 3.682 4.269 -0.587 RESID 260 (Y): C 171.089 171.089 178.063 -6.974 RESID 260 (Y): CA 61.747 61.747 62.378 -0.631 RESID 260 (Y): CB 38.406 38.406 38.022 0.384 RESID 260 (Y): H 8.477 8.477 8.397 0.080 RESID 261 (T): N 118.866 118.866 113.525 5.341 RESID 261 (T): HA 3.827 3.827 4.045 -0.218 RESID 261 (T): C 169.604 169.604 176.748 -7.144 RESID 261 (T): CA 67.637 67.637 65.425 2.212 RESID 261 (T): CB 67.215 67.215 68.428 -1.213 RESID 261 (T): H 7.916 7.916 8.179 -0.263 RESID 262 (L): N 120.913 120.913 122.620 -1.707 RESID 262 (L): HA 4.379 4.379 4.120 0.259 RESID 262 (L): C 171.467 171.467 177.805 -6.338 RESID 262 (L): CA 58.716 58.716 57.391 1.325 RESID 262 (L): CB 42.050 42.050 41.839 0.211 RESID 262 (L): H 8.140 8.140 7.864 0.276 RESID 263 (H): N 116.373 116.373 119.007 -2.634 RESID 263 (H): HA 4.489 4.489 4.520 -0.031 RESID 263 (H): C 171.098 171.098 177.914 -6.816 RESID 263 (H): CA 60.910 60.910 60.139 0.771 RESID 263 (H): CB 30.350 30.350 30.076 0.274 RESID 263 (H): H 8.079 8.079 8.476 -0.397 RESID 264 (R): N 119.190 119.190 118.805 0.385 RESID 264 (R): HA 3.564 3.564 3.998 -0.434 RESID 264 (R): C 173.763 173.763 178.656 -4.893 RESID 264 (R): CA 59.263 59.263 59.232 0.031 RESID 264 (R): CB 29.798 29.798 30.227 -0.429 RESID 264 (R): H 8.242 8.242 7.525 0.717 RESID 265 (I): N 119.519 119.519 120.332 -0.813 RESID 265 (I): HA 3.510 3.510 3.994 -0.484 RESID 265 (I): C 172.260 172.260 178.334 -6.074 RESID 265 (I): CA 64.922 64.922 64.962 -0.040 RESID 265 (I): CB 37.464 37.464 38.022 -0.558 RESID 265 (I): H 8.680 8.680 7.842 0.838 RESID 266 (V): N 119.176 119.176 117.525 1.651 RESID 266 (V): HA 3.055 3.055 3.385 -0.330 RESID 266 (V): C 173.616 173.616 177.785 -4.169 RESID 266 (V): CA 66.994 66.994 66.224 0.770 RESID 266 (V): CB 30.737 30.737 30.940 -0.203 RESID 266 (V): H 8.173 8.173 7.831 0.342 RESID 267 (Q): N 118.481 118.481 119.617 -1.136 RESID 267 (Q): HA 3.680 3.680 3.992 -0.312 RESID 267 (Q): C 171.080 171.080 178.629 -7.549 RESID 267 (Q): CA 59.044 59.044 58.697 0.347 RESID 267 (Q): CB 27.370 27.370 28.231 -0.861 RESID 267 (Q): H 8.205 8.205 7.521 0.684 RESID 268 (E): N 122.392 122.392 119.943 2.449 RESID 268 (E): HA 3.915 3.915 4.040 -0.125 RESID 268 (E): C 173.145 173.145 177.959 -4.814 RESID 268 (E): CA 59.541 59.541 58.667 0.874 RESID 268 (E): CB 29.541 29.541 29.331 0.210 RESID 268 (E): H 8.096 8.096 7.876 0.220 RESID 269 (E): N 116.107 116.107 115.994 0.113 RESID 269 (E): HA 4.172 4.172 4.303 -0.131 RESID 269 (E): C 170.075 170.075 176.193 -6.118 RESID 269 (E): CA 55.508 55.508 55.363 0.145 RESID 269 (E): CB 28.751 28.751 29.795 -1.044 RESID 269 (E): H 7.553 7.553 7.495 0.058 RESID 270 (G): N 104.662 104.662 107.047 -2.385 RESID 270 (G): C 169.549 169.549 173.769 -4.220 RESID 270 (G): CA 44.657 44.657 44.826 -0.169 RESID 270 (G): H 7.465 7.465 7.806 -0.341 RESID 271 (G): N 109.997 109.997 106.094 3.903 RESID 271 (G): C 168.682 168.682 174.219 -5.537 RESID 271 (G): CA 43.366 43.366 44.278 -0.912 RESID 271 (G): H 8.552 8.552 7.500 1.052 RESID 272 (M): N 122.785 122.785 117.730 5.055 RESID 272 (M): HA 3.193 3.193 3.824 -0.631 RESID 272 (M): C 171.430 171.430 177.449 -6.019 RESID 272 (M): CA 60.454 60.454 58.762 1.692 RESID 272 (M): CB 33.272 33.272 32.559 0.713 RESID 272 (M): H 9.315 9.315 8.537 0.778 RESID 273 (E): N 117.923 117.923 119.403 -1.480 RESID 273 (E): HA 3.996 3.996 4.030 -0.034 RESID 273 (E): C 173.920 173.920 179.110 -5.190 RESID 273 (E): CA 60.317 60.317 59.651 0.666 RESID 273 (E): CB 28.529 28.529 29.055 -0.526 RESID 273 (E): H 8.965 8.965 8.612 0.353 RESID 274 (Q): N 120.947 120.947 118.786 2.161 RESID 274 (Q): HA 3.715 3.715 4.163 -0.448 RESID 274 (Q): C 172.048 172.048 178.218 -6.170 RESID 274 (Q): CA 58.606 58.606 58.373 0.233 RESID 274 (Q): CB 28.441 28.441 28.044 0.397 RESID 274 (Q): H 8.502 8.502 8.369 0.133 RESID 275 (T): N 116.860 116.860 116.570 0.290 RESID 275 (T): HA 3.426 3.426 3.813 -0.387 RESID 275 (T): C 171.172 171.172 176.244 -5.072 RESID 275 (T): CA 67.372 67.372 66.902 0.470 RESID 275 (T): CB 66.884 66.884 67.670 -0.786 RESID 275 (T): H 7.837 7.837 7.979 -0.142 RESID 276 (T): N 118.811 118.811 117.445 1.366 RESID 276 (T): HA 4.239 4.239 4.434 -0.195 RESID 276 (T): C 172.362 172.362 176.295 -3.933 RESID 276 (T): CA 66.534 66.534 66.216 0.318 RESID 276 (T): CB 68.755 68.755 68.976 -0.221 RESID 276 (T): H 8.300 8.300 7.927 0.373 RESID 277 (K): N 125.636 125.636 120.599 5.037 RESID 277 (K): HA 3.974 3.974 4.104 -0.130 RESID 277 (K): C 172.352 172.352 178.409 -6.057 RESID 277 (K): CA 60.096 60.096 58.856 1.240 RESID 277 (K): CB 32.613 32.613 32.467 0.146 RESID 277 (K): H 8.894 8.894 7.572 1.322 RESID 278 (D): N 115.675 115.675 116.616 -0.941 RESID 278 (D): HA 4.726 4.726 4.619 0.107 RESID 278 (D): C 169.060 169.060 175.786 -6.726 RESID 278 (D): CA 54.301 54.301 55.055 -0.754 RESID 278 (D): CB 40.229 40.229 41.223 -0.994 RESID 278 (D): H 8.205 8.205 7.980 0.225 RESID 279 (R): N 117.481 117.481 114.109 3.372 RESID 279 (R): HA 4.261 4.261 4.054 0.207 RESID 279 (R): C 171.937 171.937 176.285 -4.348 RESID 279 (R): CA 57.171 57.171 57.359 -0.188 RESID 279 (R): CB 26.583 26.583 27.177 -0.594 RESID 279 (R): H 7.860 7.860 7.564 0.296 RESID 280 (K): N 114.580 114.580 117.038 -2.458 RESID 280 (K): HA 4.763 4.763 4.429 0.334 RESID 280 (K): C 171.522 171.522 176.903 -5.381 RESID 280 (K): CA 55.736 55.736 56.376 -0.640 RESID 280 (K): CB 33.772 33.772 31.064 2.708 RESID 280 (K): H 8.639 8.639 7.640 0.999 RESID 281 (W): N 121.950 121.950 120.862 1.088 RESID 281 (W): HA 3.907 3.907 4.209 -0.302 RESID 281 (W): C 172.813 172.813 177.571 -4.758 RESID 281 (W): CA 62.138 62.138 60.528 1.610 RESID 281 (W): CB 27.205 27.205 28.742 -1.537 RESID 281 (W): H 8.054 8.054 8.084 -0.030 RESID 282 (A): N 121.291 121.291 122.185 -0.894 RESID 282 (A): HA 4.254 4.254 4.173 0.081 RESID 282 (A): C 174.169 174.169 179.366 -5.197 RESID 282 (A): CA 55.165 55.165 54.921 0.244 RESID 282 (A): CB 17.947 17.947 18.198 -0.251 RESID 282 (A): H 8.646 8.646 8.053 0.593 RESID 283 (K): N 121.568 121.568 118.301 3.267 RESID 283 (K): HA 4.069 4.069 4.057 0.012 RESID 283 (K): C 173.588 173.588 179.152 -5.564 RESID 283 (K): CA 59.157 59.157 58.929 0.228 RESID 283 (K): CB 32.282 32.282 32.267 0.015 RESID 283 (K): H 7.377 7.377 7.543 -0.166 RESID 284 (V): N 120.437 120.437 119.533 0.904 RESID 284 (V): HA 3.243 3.243 3.577 -0.334 RESID 284 (V): C 171.818 171.818 177.527 -5.709 RESID 284 (V): CA 67.104 67.104 66.417 0.687 RESID 284 (V): CB 31.233 31.233 31.432 -0.199 RESID 284 (V): H 7.910 7.910 7.325 0.585 RESID 285 (A): N 119.442 119.442 121.495 -2.053 RESID 285 (A): HA 4.025 4.025 3.762 0.263 RESID 285 (A): C 173.726 173.726 179.933 -6.207 RESID 285 (A): CA 55.736 55.736 54.992 0.744 RESID 285 (A): CB 18.458 18.458 18.285 0.173 RESID 285 (A): H 8.114 8.114 7.721 0.393 RESID 286 (N): N 117.215 117.215 116.994 0.221 RESID 286 (N): HA 4.578 4.578 4.532 0.046 RESID 286 (N): C 174.575 174.575 178.377 -3.802 RESID 286 (N): CA 56.729 56.729 55.911 0.818 RESID 286 (N): CB 39.401 39.401 38.381 1.020 RESID 286 (N): H 8.245 8.245 8.408 -0.163 RESID 287 (R): N 121.814 121.814 121.739 0.075 RESID 287 (R): HA 4.066 4.066 4.160 -0.094 RESID 287 (R): C 172.528 172.528 177.467 -4.939 RESID 287 (R): CA 59.916 59.916 58.506 1.410 RESID 287 (R): CB 30.180 30.180 30.196 -0.016 RESID 287 (R): H 8.750 8.750 7.930 0.820 RESID 288 (M): N 117.248 117.248 116.099 1.149 RESID 288 (M): HA 4.176 4.176 4.707 -0.531 RESID 288 (M): C 168.313 168.313 174.639 -6.326 RESID 288 (M): CA 56.453 56.453 55.029 1.424 RESID 288 (M): CB 33.441 33.441 33.260 0.182 RESID 288 (M): H 7.774 7.774 7.716 0.058 RESID 289 (Q): N 110.683 110.683 114.240 -3.557 RESID 289 (Q): HA 3.892 3.892 3.946 -0.054 RESID 289 (Q): C 170.075 170.075 175.368 -5.293 RESID 289 (Q): CA 57.138 57.138 56.521 0.617 RESID 289 (Q): CB 25.218 25.218 25.821 -0.603 RESID 289 (Q): H 7.901 7.901 7.620 0.281 RESID 290 (Y): N 118.584 118.584 119.547 -0.963 RESID 290 (Y): HA 4.894 4.894 4.441 0.453 RESID 290 (Y): CA 56.910 56.910 58.157 -1.247 RESID 290 (Y): CB 37.918 37.918 38.355 -0.437 RESID 290 (Y): H 7.913 7.913 7.978 -0.065 RESID 291 (P): HA 4.510 4.510 4.498 0.012 RESID 291 (P): C 171.615 171.615 175.904 -4.289 RESID 291 (P): CA 63.043 63.043 63.774 -0.731 RESID 291 (P): CB 32.131 32.131 31.931 0.200 RESID 292 (S): N 117.068 117.068 114.397 2.671 RESID 292 (S): HA 4.740 4.740 4.737 0.003 RESID 292 (S): CA 58.109 58.109 56.672 1.437 RESID 292 (S): CB 62.617 62.617 65.768 -3.151 RESID 292 (S): H 8.594 8.594 7.629 0.965 RESID 294 (K): HA 4.224 4.224 4.166 0.058 RESID 294 (K): C 172.565 172.565 179.219 -6.654 RESID 294 (K): CA 58.109 58.109 59.373 -1.264 RESID 294 (K): CB 32.392 32.392 32.268 0.124 RESID 295 (S): N 113.901 113.901 116.138 -2.237 RESID 295 (S): HA 3.892 3.892 4.178 -0.286 RESID 295 (S): C 175.027 175.027 176.606 -1.579 RESID 295 (S): CA 59.599 59.599 61.217 -1.618 RESID 295 (S): CB 62.579 62.579 62.463 0.116 RESID 295 (S): H 8.223 8.223 8.304 -0.081 RESID 296 (V): N 122.443 122.443 122.877 -0.434 RESID 296 (V): HA 3.760 3.760 3.771 -0.011 RESID 296 (V): C 172.288 172.288 177.919 -5.631 RESID 296 (V): CA 65.247 65.247 65.809 -0.562 RESID 296 (V): CB 31.564 31.564 31.541 0.023 RESID 296 (V): H 8.093 8.093 8.007 0.086 RESID 297 (G): N 109.331 109.331 107.050 2.281 RESID 297 (G): C 168.811 168.811 175.315 -6.504 RESID 297 (G): CA 48.286 48.286 47.301 0.985 RESID 297 (G): H 8.725 8.725 7.929 0.796 RESID 298 (A): N 121.568 121.568 123.787 -2.219 RESID 298 (A): HA 3.856 3.856 3.985 -0.129 RESID 298 (A): C 175.091 175.091 179.486 -4.395 RESID 298 (A): CA 54.687 54.687 54.624 0.063 RESID 298 (A): CB 18.016 18.016 18.308 -0.292 RESID 298 (A): H 7.739 7.739 8.105 -0.366 RESID 299 (T): N 118.554 118.554 116.470 2.084 RESID 299 (T): HA 3.750 3.750 3.798 -0.048 RESID 299 (T): C 169.743 169.743 175.931 -6.188 RESID 299 (T): CA 66.001 66.001 66.618 -0.617 RESID 299 (T): CB 68.374 68.374 68.675 -0.301 RESID 299 (T): H 7.697 7.697 7.380 0.317 RESID 300 (L): N 120.264 120.264 121.857 -1.593 RESID 300 (L): HA 3.900 3.900 3.903 -0.003 RESID 300 (L): C 171.854 171.854 178.590 -6.736 RESID 300 (L): CA 58.385 58.385 57.462 0.923 RESID 300 (L): CB 41.183 41.183 41.498 -0.315 RESID 300 (L): H 8.235 8.235 8.044 0.191 RESID 301 (K): N 120.637 120.637 118.972 1.665 RESID 301 (K): HA 1.850 1.850 2.371 -0.521 RESID 301 (K): C 171.753 171.753 178.228 -6.475 RESID 301 (K): CA 58.495 58.495 59.072 -0.577 RESID 301 (K): CB 32.464 32.464 31.369 1.095 RESID 301 (K): H 7.562 7.562 7.690 -0.128 RESID 302 (A): N 118.934 118.934 120.333 -1.399 RESID 302 (A): HA 4.040 4.040 3.878 0.162 RESID 302 (A): C 175.691 175.691 179.664 -3.973 RESID 302 (A): CA 54.687 54.687 54.813 -0.126 RESID 302 (A): CB 17.685 17.685 17.836 -0.151 RESID 302 (A): H 7.042 7.042 7.490 -0.448 RESID 303 (H): N 115.831 115.831 117.785 -1.954 RESID 303 (H): HA 4.748 4.748 4.070 0.678 RESID 303 (H): C 172.906 172.906 178.022 -5.116 RESID 303 (H): CA 58.716 58.716 58.846 -0.130 RESID 303 (H): CB 31.078 31.078 29.863 1.215 RESID 303 (H): H 7.970 7.970 7.462 0.508 RESID 304 (Y): N 122.513 122.513 118.514 3.999 RESID 304 (Y): HA 3.789 3.789 4.160 -0.371 RESID 304 (Y): C 174.372 174.372 178.053 -3.681 RESID 304 (Y): CA 63.020 63.020 61.784 1.236 RESID 304 (Y): CB 39.897 39.897 38.494 1.403 RESID 304 (Y): H 9.226 9.226 7.830 1.396 RESID 305 (E): N 119.209 119.209 119.091 0.118 RESID 305 (E): HA 4.055 4.055 4.139 -0.084 RESID 305 (E): C 172.435 172.435 179.254 -6.819 RESID 305 (E): CA 59.875 59.875 59.453 0.422 RESID 305 (E): CB 30.225 30.225 29.253 0.972 RESID 305 (E): H 8.955 8.955 8.380 0.575 RESID 306 (R): N 115.344 115.344 117.119 -1.775 RESID 306 (R): HA 4.353 4.353 4.152 0.201 RESID 306 (R): C 172.076 172.076 178.415 -6.339 RESID 306 (R): CA 58.661 58.661 59.067 -0.406 RESID 306 (R): CB 31.951 31.951 29.850 2.101 RESID 306 (R): H 7.963 7.963 7.811 0.152 RESID 307 (I): N 113.560 113.560 118.087 -4.527 RESID 307 (I): HA 4.272 4.272 4.342 -0.070 RESID 307 (I): C 171.301 171.301 177.465 -6.164 RESID 307 (I): CA 64.037 64.037 62.947 1.090 RESID 307 (I): CB 40.427 40.427 38.692 1.735 RESID 307 (I): H 8.483 8.483 7.486 0.997 RESID 308 (L): N 116.991 116.991 121.466 -4.475 RESID 308 (L): HA 4.615 4.615 4.462 0.153 RESID 308 (L): C 173.053 173.053 179.261 -6.208 RESID 308 (L): CA 56.453 56.453 57.960 -1.507 RESID 308 (L): CB 43.376 43.376 41.680 1.696 RESID 308 (L): H 7.531 7.531 8.396 -0.865 RESID 309 (H): N 120.003 120.003 118.417 1.586 RESID 309 (H): HA 4.895 4.895 4.585 0.310 RESID 309 (H): CA 61.036 61.036 59.918 1.118 RESID 309 (H): CB 28.143 28.143 29.286 -1.143 RESID 309 (H): H 8.995 8.995 8.232 0.763 RESID 310 (P): HA 4.025 4.025 4.719 -0.694 RESID 310 (P): C 173.856 173.856 175.852 -1.996 RESID 310 (P): CA 59.146 59.146 63.504 -4.358 RESID 310 (P): CB 31.957 31.957 31.734 0.223 RESID 311 (F): N 119.891 119.891 119.825 0.066 RESID 311 (F): HA 2.744 2.744 4.613 -1.869 RESID 311 (F): C 171.117 171.117 175.396 -4.279 RESID 311 (F): CA 59.448 59.448 56.969 2.478 RESID 311 (F): CB 38.849 38.849 40.979 -2.130 RESID 311 (F): H 7.967 7.967 8.051 -0.084 RESID 312 (E): N 122.354 122.354 121.747 0.607 RESID 312 (E): HA 3.739 3.739 4.237 -0.498 RESID 312 (E): C 173.588 173.588 178.103 -4.515 RESID 312 (E): CA 58.882 58.882 58.254 0.628 RESID 312 (E): CB 28.936 28.936 28.183 0.753 RESID 312 (E): H 8.248 8.248 8.046 0.202 RESID 313 (V): N 119.330 119.330 120.650 -1.320 RESID 313 (V): HA 3.575 3.575 3.573 0.002 RESID 313 (V): C 173.007 173.007 177.074 -4.067 RESID 313 (V): CA 65.614 65.614 66.042 -0.428 RESID 313 (V): CB 31.895 31.895 31.413 0.482 RESID 313 (V): H 7.916 7.916 7.540 0.376 RESID 314 (Y): N 120.958 120.958 118.130 2.828 RESID 314 (Y): HA 4.179 4.179 4.025 0.154 RESID 314 (Y): C 172.122 172.122 177.021 -4.899 RESID 314 (Y): CA 60.744 60.744 60.440 0.304 RESID 314 (Y): CB 39.361 39.361 38.593 0.768 RESID 314 (Y): H 7.397 7.397 7.301 0.096 RESID 315 (T): N 110.904 110.904 111.934 -1.030 RESID 315 (T): HA 3.715 3.715 3.809 -0.094 RESID 315 (T): C 170.111 170.111 175.365 -5.254 RESID 315 (T): CA 63.885 63.885 63.821 0.064 RESID 315 (T): CB 69.201 69.201 69.326 -0.125 RESID 315 (T): H 7.851 7.851 7.498 0.353 RESID 316 (S): N 116.462 116.462 116.826 -0.364 RESID 316 (S): HA 4.261 4.261 4.463 -0.202 RESID 316 (S): C 169.678 169.678 175.233 -5.555 RESID 316 (S): CA 59.971 59.971 56.732 3.239 RESID 316 (S): CB 63.498 63.498 63.905 -0.407 RESID 316 (S): H 7.668 7.668 7.624 0.044 RESID 317 (G): N 109.331 109.331 109.947 -0.616 RESID 317 (G): C 168.452 168.452 173.257 -4.805 RESID 317 (G): CA 45.471 45.471 44.517 0.953 RESID 317 (G): H 7.915 7.915 8.626 -0.711 RESID 318 (K): N 120.383 120.383 121.922 -1.539 RESID 318 (K): HA 4.313 4.313 4.349 -0.036 RESID 318 (K): C 170.333 170.333 176.177 -5.844 RESID 318 (K): CA 56.053 56.053 55.915 0.138 RESID 318 (K): CB 33.275 33.275 32.898 0.377 RESID 318 (K): H 7.667 7.667 7.609 0.058 RESID 319 (V): N 121.568 121.568 125.102 -3.534 RESID 319 (V): HA 4.077 4.077 4.066 0.011 RESID 319 (V): C 169.632 169.632 175.253 -5.621 RESID 319 (V): CA 62.560 62.560 62.570 -0.010 RESID 319 (V): CB 32.889 32.889 32.510 0.379 RESID 319 (V): H 8.065 8.065 8.429 -0.364 N HA C CA CB H RESID 216 (V): 8.962 -0.039 -5.706 0.161 1.518 0.713 RESID 217 (Q): 4.152 -0.233 -4.605 0.994 -2.047 0.941 RESID 218 (R): 2.316 0.347 -4.203 -0.264 0.967 -0.371 RESID 219 (L): -2.640 -0.112 -4.162 1.095 1.655 -0.106 RESID 220 (N): -2.954 -0.391 -4.979 1.097 -2.258 0.575 RESID 221 (E): 0.754 0.323 -4.128 -0.410 1.402 -0.328 RESID 222 (L): -0.082 0.089 -4.029 0.214 -0.487 0.270 RESID 223 (E): 1.220 -0.198 -2.383 2.709 1.294 -0.148 RESID 224 (A): -2.381 -0.435 -2.257 2.910 -2.839 0.253 RESID 225 (K): -2.223 -0.202 -1.905 1.694 -1.028 -0.526 RESID 226 (T): 3.246 -0.497 -4.495 3.821 -0.898 0.445 RESID 227 (R): -3.303 -0.239 -5.383 1.597 0.037 -0.507 RESID 228 (V): -1.571 0.085 -4.177 0.805 0.403 -0.230 RESID 229 (K): 3.034 0.013 -5.639 1.032 1.101 -0.323 RESID 230 (L): 0.685 -0.157 -3.639 2.422 1.040 0.637 RESID 231 (N): -1.705 0.143 -5.825 -0.129 0.196 1.016 RESID 232 (F): 2.600 0.039 -7.302 1.422 1.951 0.764 RESID 233 (L): -0.174 0.004 -6.928 0.605 1.043 0.713 RESID 234 (D): -0.524 0.121 -5.502 0.157 0.390 0.527 RESID 235 (Q): -0.622 -0.040 -5.581 0.295 -0.262 -0.069 RESID 236 (I): 0.726 -0.501 -5.253 1.103 -0.864 0.569 RESID 237 (A): 1.374 0.140 -3.671 0.474 0.103 0.114 RESID 238 (K): 0.220 -0.005 -5.034 -0.174 0.002 0.659 RESID 239 (F): -0.410 -0.197 -5.280 0.062 -0.144 0.502 RESID 240 (W): 1.785 -0.319 -5.475 2.179 -0.681 0.044 RESID 241 (E): 2.244 0.052 -1.823 1.139 0.537 0.093 RESID 242 (L): 3.275 -0.029 -5.451 0.798 -0.835 0.683 RESID 243 (Q): -0.856 -0.057 -5.618 -0.739 -0.778 -0.129 RESID 244 (G): -3.152 ----- -4.898 0.143 ----- 0.085 RESID 245 (S): -1.261 0.047 -6.148 -1.463 0.142 -0.207 RESID 246 (S): -3.264 -0.050 -5.511 -0.046 1.628 0.006 RESID 247 (L): -0.074 -0.274 -7.482 1.391 -0.365 1.302 RESID 248 (K): 7.761 0.510 -5.082 -2.836 2.188 -0.372 RESID 249 (I): 7.671 -0.366 ----- 1.933 1.435 0.541 RESID 250 (P): ----- -0.026 -8.105 -2.094 0.211 ----- RESID 251 (M): -0.284 -0.030 -5.859 -1.921 1.623 0.327 RESID 252 (V): -0.082 0.117 -6.412 -2.515 1.484 0.187 RESID 253 (E): 7.960 -0.657 -5.681 1.509 -1.219 1.056 RESID 254 (R): -6.940 -0.386 -6.631 1.139 -0.752 0.569 RESID 255 (K): 0.111 0.357 -6.407 -0.193 6.583 -0.515 RESID 256 (A): 4.930 0.265 -2.859 0.116 0.146 1.105 RESID 257 (L): 5.774 -0.319 -6.000 0.671 -0.223 -0.125 RESID 258 (D): 1.649 -0.195 -6.452 -1.351 -1.830 0.554 RESID 259 (L): 2.029 -0.200 -5.137 0.269 1.042 -0.196 RESID 260 (Y): -1.660 -0.587 -6.974 -0.631 0.384 0.080 RESID 261 (T): 5.341 -0.218 -7.144 2.212 -1.213 -0.263 RESID 262 (L): -1.707 0.259 -6.338 1.325 0.211 0.276 RESID 263 (H): -2.634 -0.031 -6.816 0.771 0.274 -0.397 RESID 264 (R): 0.385 -0.434 -4.893 0.031 -0.429 0.717 RESID 265 (I): -0.813 -0.484 -6.074 -0.040 -0.558 0.838 RESID 266 (V): 1.651 -0.330 -4.169 0.770 -0.203 0.342 RESID 267 (Q): -1.136 -0.312 -7.549 0.347 -0.861 0.684 RESID 268 (E): 2.449 -0.125 -4.814 0.874 0.210 0.220 RESID 269 (E): 0.113 -0.131 -6.118 0.145 -1.044 0.058 RESID 270 (G): -2.385 ----- -4.220 -0.169 ----- -0.341 RESID 271 (G): 3.903 ----- -5.537 -0.912 ----- 1.052 RESID 272 (M): 5.055 -0.631 -6.019 1.692 0.713 0.778 RESID 273 (E): -1.480 -0.034 -5.190 0.666 -0.526 0.353 RESID 274 (Q): 2.161 -0.448 -6.170 0.233 0.397 0.133 RESID 275 (T): 0.290 -0.387 -5.072 0.470 -0.786 -0.142 RESID 276 (T): 1.366 -0.195 -3.933 0.318 -0.221 0.373 RESID 277 (K): 5.037 -0.130 -6.057 1.240 0.146 1.322 RESID 278 (D): -0.941 0.107 -6.726 -0.754 -0.994 0.225 RESID 279 (R): 3.372 0.207 -4.348 -0.188 -0.594 0.296 RESID 280 (K): -2.458 0.334 -5.381 -0.640 2.708 0.999 RESID 281 (W): 1.088 -0.302 -4.758 1.610 -1.537 -0.030 RESID 282 (A): -0.894 0.081 -5.197 0.244 -0.251 0.593 RESID 283 (K): 3.267 0.012 -5.564 0.228 0.015 -0.166 RESID 284 (V): 0.904 -0.334 -5.709 0.687 -0.199 0.585 RESID 285 (A): -2.053 0.263 -6.207 0.744 0.173 0.393 RESID 286 (N): 0.221 0.046 -3.802 0.818 1.020 -0.163 RESID 287 (R): 0.075 -0.094 -4.939 1.410 -0.016 0.820 RESID 288 (M): 1.149 -0.531 -6.326 1.424 0.182 0.058 RESID 289 (Q): -3.557 -0.054 -5.293 0.617 -0.603 0.281 RESID 290 (Y): -0.963 0.453 ----- -1.247 -0.437 -0.065 RESID 291 (P): ----- 0.012 -4.289 -0.731 0.200 ----- RESID 292 (S): 2.671 0.003 ----- 1.437 -3.151 0.965 RESID 294 (K): ----- 0.058 -6.654 -1.264 0.124 ----- RESID 295 (S): -2.237 -0.286 -1.579 -1.618 0.116 -0.081 RESID 296 (V): -0.434 -0.011 -5.631 -0.562 0.023 0.086 RESID 297 (G): 2.281 ----- -6.504 0.985 ----- 0.796 RESID 298 (A): -2.219 -0.129 -4.395 0.063 -0.292 -0.366 RESID 299 (T): 2.084 -0.048 -6.188 -0.617 -0.301 0.317 RESID 300 (L): -1.593 -0.003 -6.736 0.923 -0.315 0.191 RESID 301 (K): 1.665 -0.521 -6.475 -0.577 1.095 -0.128 RESID 302 (A): -1.399 0.162 -3.973 -0.126 -0.151 -0.448 RESID 303 (H): -1.954 0.678 -5.116 -0.130 1.215 0.508 RESID 304 (Y): 3.999 -0.371 -3.681 1.236 1.403 1.396 RESID 305 (E): 0.118 -0.084 -6.819 0.422 0.972 0.575 RESID 306 (R): -1.775 0.201 -6.339 -0.406 2.101 0.152 RESID 307 (I): -4.527 -0.070 -6.164 1.090 1.735 0.997 RESID 308 (L): -4.475 0.153 -6.208 -1.507 1.696 -0.865 RESID 309 (H): 1.586 0.310 ----- 1.118 -1.143 0.763 RESID 310 (P): ----- -0.694 -1.996 -4.358 0.223 ----- RESID 311 (F): 0.066 -1.869 -4.279 2.478 -2.130 -0.084 RESID 312 (E): 0.607 -0.498 -4.515 0.628 0.753 0.202 RESID 313 (V): -1.320 0.002 -4.067 -0.428 0.482 0.376 RESID 314 (Y): 2.828 0.154 -4.899 0.304 0.768 0.096 RESID 315 (T): -1.030 -0.094 -5.254 0.064 -0.125 0.353 RESID 316 (S): -0.364 -0.202 -5.555 3.239 -0.407 0.044 RESID 317 (G): -0.616 ----- -4.805 0.953 ----- -0.711 RESID 318 (K): -1.539 -0.036 -5.844 0.138 0.377 0.058 RESID 319 (V): -3.534 0.011 -5.621 -0.010 0.379 -0.364 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 100 Average Difference: -0.447 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 109 Average Difference: 0.075 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 5.412 ppm Count: 100 Average Difference: 5.256 +/- 1.296 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 104 Average Difference: -0.361 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 99 Average Difference: -0.156 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 100 Average Difference: -0.258 +/- 0.483 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 118.901 2.744 RESID 215 (R): HA 4.317 4.317 4.650 -0.333 RESID 215 (R): C 171.071 171.071 175.631 -4.560 RESID 215 (R): CA 56.297 56.297 54.540 1.757 RESID 215 (R): CB 30.757 30.757 31.675 -0.919 RESID 215 (R): H 8.454 8.454 7.969 0.485 RESID 216 (V): N 122.062 122.062 120.253 1.809 RESID 216 (V): HA 4.077 4.077 3.876 0.201 RESID 216 (V): C 170.453 170.453 176.315 -5.862 RESID 216 (V): CA 62.586 62.586 62.977 -0.391 RESID 216 (V): CB 32.944 32.944 32.893 0.051 RESID 216 (V): H 8.260 8.260 8.393 -0.133 RESID 217 (Q): N 124.542 124.542 127.272 -2.730 RESID 217 (Q): HA 4.313 4.313 4.254 0.059 RESID 217 (Q): C 170.333 170.333 175.804 -5.471 RESID 217 (Q): CA 55.957 55.957 57.548 -1.591 RESID 217 (Q): CB 29.771 29.771 29.393 0.378 RESID 217 (Q): H 8.472 8.472 8.429 0.043 RESID 218 (R): N 122.742 122.742 117.556 5.186 RESID 218 (R): HA 4.320 4.320 4.509 -0.189 RESID 218 (R): C 170.932 170.932 173.416 -2.484 RESID 218 (R): CA 56.180 56.180 55.436 0.744 RESID 218 (R): CB 30.737 30.737 32.433 -1.696 RESID 218 (R): H 8.433 8.433 7.916 0.517 RESID 219 (L): N 123.164 123.164 120.140 3.024 RESID 219 (L): HA 4.299 4.299 4.803 -0.504 RESID 219 (L): C 171.956 171.956 175.863 -3.907 RESID 219 (L): CA 56.018 56.018 53.846 2.172 RESID 219 (L): CB 42.167 42.167 42.887 -0.720 RESID 219 (L): H 8.339 8.339 8.255 0.084 RESID 220 (N): N 119.025 119.025 117.275 1.750 RESID 220 (N): HA 4.623 4.623 4.375 0.248 RESID 220 (N): C 170.314 170.314 174.377 -4.063 RESID 220 (N): CA 53.804 53.804 54.123 -0.319 RESID 220 (N): CB 38.545 38.545 38.942 -0.397 RESID 220 (N): H 8.541 8.541 8.452 0.089 RESID 221 (E): N 121.112 121.112 117.832 3.280 RESID 221 (E): HA 4.176 4.176 4.381 -0.205 RESID 221 (E): C 171.882 171.882 175.639 -3.757 RESID 221 (E): CA 58.212 58.212 56.727 1.485 RESID 221 (E): CB 29.971 29.971 30.210 -0.239 RESID 221 (E): H 8.380 8.380 8.262 0.118 RESID 222 (L): N 121.204 121.204 120.449 0.755 RESID 222 (L): HA 4.224 4.224 4.815 -0.591 RESID 222 (L): C 173.228 173.228 176.742 -3.514 RESID 222 (L): CA 56.860 56.860 55.188 1.672 RESID 222 (L): CB 42.070 42.070 43.387 -1.317 RESID 222 (L): H 8.114 8.114 8.100 0.014 RESID 223 (E): N 121.068 121.068 119.011 2.057 RESID 223 (E): HA 4.164 4.164 4.817 -0.653 RESID 223 (E): C 172.352 172.352 174.369 -2.017 RESID 223 (E): CA 58.261 58.261 55.849 2.412 RESID 223 (E): CB 29.909 29.909 32.762 -2.853 RESID 223 (E): H 8.301 8.301 8.237 0.064 RESID 224 (A): N 123.492 123.492 126.789 -3.297 RESID 224 (A): HA 4.136 4.136 4.677 -0.541 RESID 224 (A): C 173.892 173.892 176.220 -2.328 RESID 224 (A): CA 54.749 54.749 52.260 2.489 RESID 224 (A): CB 18.823 18.823 20.043 -1.220 RESID 224 (A): H 8.276 8.276 8.477 -0.201 RESID 225 (K): N 117.881 117.881 121.893 -4.012 RESID 225 (K): HA 4.151 4.151 4.234 -0.083 RESID 225 (K): C 172.906 172.906 177.036 -4.130 RESID 225 (K): CA 58.330 58.330 57.067 1.263 RESID 225 (K): CB 32.392 32.392 31.958 0.434 RESID 225 (K): H 8.203 8.203 8.343 -0.140 RESID 226 (T): N 115.404 115.404 111.930 3.474 RESID 226 (T): HA 4.003 4.003 4.359 -0.356 RESID 226 (T): C 169.899 169.899 174.840 -4.941 RESID 226 (T): CA 65.118 65.118 59.884 5.234 RESID 226 (T): CB 69.153 69.153 67.410 1.743 RESID 226 (T): H 7.959 7.959 7.862 0.097 RESID 227 (R): N 121.500 121.500 123.195 -1.695 RESID 227 (R): HA 4.033 4.033 3.962 0.071 RESID 227 (R): C 172.371 172.371 177.527 -5.156 RESID 227 (R): CA 58.826 58.826 59.773 -0.947 RESID 227 (R): CB 29.964 29.964 29.936 0.028 RESID 227 (R): H 8.145 8.145 7.579 0.566 RESID 228 (V): N 118.424 118.424 117.921 0.503 RESID 228 (V): HA 3.789 3.789 3.611 0.178 RESID 228 (V): C 172.675 172.675 176.493 -3.818 RESID 228 (V): CA 65.835 65.835 64.539 1.296 RESID 228 (V): CB 31.967 31.967 31.442 0.525 RESID 228 (V): H 7.693 7.693 8.250 -0.557 RESID 229 (K): N 121.690 121.690 118.094 3.596 RESID 229 (K): HA 3.388 3.388 3.581 -0.193 RESID 229 (K): C 172.426 172.426 178.563 -6.137 RESID 229 (K): CA 59.579 59.579 58.888 0.691 RESID 229 (K): CB 32.353 32.353 31.616 0.737 RESID 229 (K): H 7.452 7.452 7.645 -0.193 RESID 230 (L): N 118.811 118.811 118.973 -0.162 RESID 230 (L): HA 4.081 4.081 4.316 -0.235 RESID 230 (L): C 174.169 174.169 178.097 -3.928 RESID 230 (L): CA 57.723 57.723 55.075 2.648 RESID 230 (L): CB 41.559 41.559 40.576 0.983 RESID 230 (L): H 8.124 8.124 7.800 0.324 RESID 231 (N): N 118.210 118.210 119.759 -1.549 RESID 231 (N): HA 4.541 4.541 4.433 0.108 RESID 231 (N): C 171.633 171.633 176.911 -5.278 RESID 231 (N): CA 55.957 55.957 55.847 0.110 RESID 231 (N): CB 38.407 38.407 37.824 0.583 RESID 231 (N): H 8.471 8.471 7.633 0.838 RESID 232 (F): N 121.787 121.787 117.977 3.810 RESID 232 (F): HA 4.276 4.276 4.224 0.052 RESID 232 (F): C 170.536 170.536 177.644 -7.108 RESID 232 (F): CA 61.899 61.899 60.790 1.109 RESID 232 (F): CB 39.803 39.803 38.259 1.544 RESID 232 (F): H 7.995 7.995 7.090 0.905 RESID 233 (L): N 118.634 118.634 118.504 0.130 RESID 233 (L): HA 4.062 4.062 3.961 0.101 RESID 233 (L): C 172.260 172.260 179.207 -6.947 RESID 233 (L): CA 57.447 57.447 56.945 0.502 RESID 233 (L): CB 41.709 41.709 40.502 1.207 RESID 233 (L): H 8.301 8.301 7.704 0.597 RESID 234 (D): N 119.355 119.355 119.932 -0.577 RESID 234 (D): HA 4.431 4.431 4.417 0.014 RESID 234 (D): C 173.053 173.053 178.729 -5.676 RESID 234 (D): CA 57.505 57.505 57.658 -0.153 RESID 234 (D): CB 41.507 41.507 40.548 0.959 RESID 234 (D): H 8.186 8.186 7.667 0.519 RESID 235 (Q): N 118.273 118.273 119.552 -1.279 RESID 235 (Q): HA 4.029 4.029 4.088 -0.059 RESID 235 (Q): C 173.210 173.210 178.641 -5.431 RESID 235 (Q): CA 59.066 59.066 58.756 0.310 RESID 235 (Q): CB 28.658 28.658 28.863 -0.205 RESID 235 (Q): H 7.985 7.985 7.663 0.322 RESID 236 (I): N 119.891 119.891 118.975 0.916 RESID 236 (I): HA 3.302 3.302 4.061 -0.759 RESID 236 (I): C 171.836 171.836 177.060 -5.224 RESID 236 (I): CA 63.905 63.905 63.059 0.846 RESID 236 (I): CB 36.807 36.807 37.816 -1.008 RESID 236 (I): H 7.969 7.969 7.509 0.460 RESID 237 (A): N 124.290 124.290 123.176 1.114 RESID 237 (A): HA 4.187 4.187 4.001 0.186 RESID 237 (A): C 175.257 175.257 178.993 -3.736 RESID 237 (A): CA 55.957 55.957 55.264 0.693 RESID 237 (A): CB 18.126 18.126 17.972 0.154 RESID 237 (A): H 8.202 8.202 8.022 0.180 RESID 238 (K): N 119.241 119.241 118.710 0.531 RESID 238 (K): HA 4.042 4.042 4.140 -0.098 RESID 238 (K): C 173.846 173.846 178.327 -4.481 RESID 238 (K): CA 58.992 58.992 59.004 -0.012 RESID 238 (K): CB 32.298 32.298 32.454 -0.156 RESID 238 (K): H 8.264 8.264 7.549 0.715 RESID 239 (F): N 119.889 119.889 119.287 0.602 RESID 239 (F): HA 3.991 3.991 4.366 -0.375 RESID 239 (F): C 171.541 171.541 176.602 -5.061 RESID 239 (F): CA 61.034 61.034 60.333 0.701 RESID 239 (F): CB 38.849 38.849 39.385 -0.535 RESID 239 (F): H 7.962 7.962 7.765 0.197 RESID 240 (W): N 119.408 119.408 118.794 0.614 RESID 240 (W): HA 4.010 4.010 4.420 -0.410 RESID 240 (W): C 173.219 173.219 177.765 -4.546 RESID 240 (W): CA 60.877 60.877 59.733 1.144 RESID 240 (W): CB 28.500 28.500 29.935 -1.435 RESID 240 (W): H 7.941 7.941 8.079 -0.138 RESID 241 (E): N 121.346 121.346 116.608 4.738 RESID 241 (E): HA 4.186 4.186 3.923 0.263 RESID 241 (E): C 175.645 175.645 176.036 -0.391 RESID 241 (E): CA 59.542 59.542 58.809 0.732 RESID 241 (E): CB 29.578 29.578 28.675 0.903 RESID 241 (E): H 8.270 8.270 8.503 -0.233 RESID 242 (L): N 122.138 122.138 117.908 4.230 RESID 242 (L): HA 4.062 4.062 4.757 -0.695 RESID 242 (L): C 173.182 173.182 176.818 -3.636 RESID 242 (L): CA 57.447 57.447 55.173 2.274 RESID 242 (L): CB 41.423 41.423 43.352 -1.929 RESID 242 (L): H 7.992 7.992 7.880 0.112 RESID 243 (Q): N 114.935 114.935 120.926 -5.991 RESID 243 (Q): HA 4.084 4.084 4.100 -0.016 RESID 243 (Q): C 171.024 171.024 176.082 -5.058 RESID 243 (Q): CA 54.743 54.743 56.652 -1.909 RESID 243 (Q): CB 28.419 28.419 27.955 0.464 RESID 243 (Q): H 7.284 7.284 7.544 -0.260 RESID 244 (G): N 106.984 106.984 106.752 0.232 RESID 244 (G): C 168.719 168.719 173.703 -4.984 RESID 244 (G): CA 45.416 45.416 44.824 0.592 RESID 244 (G): H 7.880 7.880 7.809 0.071 RESID 245 (S): N 115.512 115.512 116.195 -0.683 RESID 245 (S): HA 4.748 4.748 4.206 0.542 RESID 245 (S): C 167.243 167.243 173.450 -6.207 RESID 245 (S): CA 55.630 55.630 58.456 -2.826 RESID 245 (S): CB 64.455 64.455 63.529 0.926 RESID 245 (S): H 7.967 7.967 8.523 -0.556 RESID 246 (S): N 115.591 115.591 116.713 -1.122 RESID 246 (S): HA 4.401 4.401 4.392 0.009 RESID 246 (S): C 168.193 168.193 174.395 -6.202 RESID 246 (S): CA 58.054 58.054 58.439 -0.385 RESID 246 (S): CB 64.069 64.069 63.701 0.368 RESID 246 (S): H 8.366 8.366 8.177 0.189 RESID 247 (L): N 125.274 125.274 126.091 -0.817 RESID 247 (L): HA 3.959 3.959 3.889 0.070 RESID 247 (L): C 169.743 169.743 176.655 -6.912 RESID 247 (L): CA 55.582 55.582 54.609 0.973 RESID 247 (L): CB 42.936 42.936 42.451 0.485 RESID 247 (L): H 9.053 9.053 8.166 0.887 RESID 248 (K): N 129.804 129.804 122.321 7.483 RESID 248 (K): HA 4.468 4.468 3.976 0.492 RESID 248 (K): C 169.660 169.660 174.493 -4.833 RESID 248 (K): CA 54.318 54.318 56.642 -2.324 RESID 248 (K): CB 33.226 33.226 31.445 1.780 RESID 248 (K): H 8.121 8.121 8.381 -0.260 RESID 249 (I): N 126.783 126.783 119.211 7.572 RESID 249 (I): HA 3.991 3.991 4.396 -0.405 RESID 249 (I): CA 59.083 59.083 56.781 2.302 RESID 249 (I): CB 37.635 37.635 37.012 0.623 RESID 249 (I): H 8.674 8.674 8.046 0.628 RESID 250 (P): HA 4.372 4.372 4.644 -0.272 RESID 250 (P): C 168.996 168.996 176.559 -7.563 RESID 250 (P): CA 62.193 62.193 61.874 0.319 RESID 250 (P): CB 32.576 32.576 32.695 -0.119 RESID 251 (M): N 117.438 117.438 115.431 2.007 RESID 251 (M): HA 4.763 4.763 4.303 0.460 RESID 251 (M): C 171.144 171.144 177.587 -6.443 RESID 251 (M): CA 53.694 53.694 55.018 -1.324 RESID 251 (M): CB 33.330 33.330 29.899 3.431 RESID 251 (M): H 8.299 8.299 8.621 -0.322 RESID 252 (V): N 124.530 124.530 121.858 2.672 RESID 252 (V): HA 4.195 4.195 3.759 0.436 RESID 252 (V): C 169.724 169.724 176.348 -6.624 RESID 252 (V): CA 61.806 61.806 65.730 -3.924 RESID 252 (V): CB 34.563 34.563 32.162 2.401 RESID 252 (V): H 8.914 8.914 8.634 0.280 RESID 253 (E): N 126.297 126.297 115.445 10.852 RESID 253 (E): HA 3.767 3.767 4.333 -0.566 RESID 253 (E): C 169.872 169.872 177.244 -7.372 RESID 253 (E): CA 57.355 57.355 56.317 1.038 RESID 253 (E): CB 27.203 27.203 28.799 -1.596 RESID 253 (E): H 9.482 9.482 8.053 1.429 RESID 254 (R): N 107.598 107.598 118.884 -11.286 RESID 254 (R): HA 3.707 3.707 4.353 -0.646 RESID 254 (R): C 169.235 169.235 176.902 -7.667 RESID 254 (R): CA 58.105 58.105 56.443 1.662 RESID 254 (R): CB 27.337 27.337 31.461 -4.124 RESID 254 (R): H 8.651 8.651 7.991 0.660 RESID 255 (K): N 118.768 118.768 115.279 3.489 RESID 255 (K): HA 4.674 4.674 3.973 0.701 RESID 255 (K): C 169.604 169.604 175.312 -5.708 RESID 255 (K): CA 54.743 54.743 58.243 -3.500 RESID 255 (K): CB 36.392 36.392 30.625 5.767 RESID 255 (K): H 7.718 7.718 8.111 -0.393 RESID 256 (A): N 126.745 126.745 123.397 3.348 RESID 256 (A): HA 4.321 4.321 4.331 -0.010 RESID 256 (A): C 173.062 173.062 177.123 -4.061 RESID 256 (A): CA 53.341 53.341 51.748 1.593 RESID 256 (A): CB 18.347 18.347 19.341 -0.994 RESID 256 (A): H 8.762 8.762 7.673 1.089 RESID 257 (L): N 125.939 125.939 126.020 -0.081 RESID 257 (L): HA 4.180 4.180 4.322 -0.142 RESID 257 (L): C 169.604 169.604 175.873 -6.269 RESID 257 (L): CA 55.245 55.245 54.569 0.676 RESID 257 (L): CB 43.351 43.351 41.713 1.638 RESID 257 (L): H 8.397 8.397 8.478 -0.081 RESID 258 (D): N 126.703 126.703 125.010 1.693 RESID 258 (D): HA 4.755 4.755 4.907 -0.152 RESID 258 (D): C 169.936 169.936 176.191 -6.255 RESID 258 (D): CA 52.370 52.370 53.622 -1.252 RESID 258 (D): CB 39.456 39.456 41.877 -2.421 RESID 258 (D): H 8.766 8.766 8.321 0.445 RESID 259 (L): N 125.336 125.336 122.919 2.417 RESID 259 (L): HA 3.981 3.981 4.180 -0.199 RESID 259 (L): C 172.352 172.352 177.616 -5.264 RESID 259 (L): CA 57.778 57.778 57.623 0.155 RESID 259 (L): CB 43.209 43.209 42.049 1.160 RESID 259 (L): H 8.116 8.116 8.171 -0.055 RESID 260 (Y): N 117.813 117.813 119.547 -1.734 RESID 260 (Y): HA 3.682 3.682 4.247 -0.565 RESID 260 (Y): C 171.089 171.089 178.032 -6.943 RESID 260 (Y): CA 61.747 61.747 62.330 -0.583 RESID 260 (Y): CB 38.406 38.406 37.948 0.458 RESID 260 (Y): H 8.477 8.477 8.375 0.102 RESID 261 (T): N 118.866 118.866 113.240 5.626 RESID 261 (T): HA 3.827 3.827 4.033 -0.206 RESID 261 (T): C 169.604 169.604 176.697 -7.093 RESID 261 (T): CA 67.637 67.637 65.212 2.425 RESID 261 (T): CB 67.215 67.215 68.332 -1.117 RESID 261 (T): H 7.916 7.916 8.222 -0.306 RESID 262 (L): N 120.913 120.913 123.477 -2.564 RESID 262 (L): HA 4.379 4.379 4.066 0.313 RESID 262 (L): C 171.467 171.467 178.210 -6.743 RESID 262 (L): CA 58.716 58.716 57.935 0.781 RESID 262 (L): CB 42.050 42.050 41.562 0.488 RESID 262 (L): H 8.140 8.140 7.781 0.359 RESID 263 (H): N 116.373 116.373 118.079 -1.706 RESID 263 (H): HA 4.489 4.489 4.565 -0.076 RESID 263 (H): C 171.098 171.098 177.727 -6.629 RESID 263 (H): CA 60.910 60.910 59.770 1.140 RESID 263 (H): CB 30.350 30.350 30.016 0.334 RESID 263 (H): H 8.079 8.079 8.543 -0.464 RESID 264 (R): N 119.190 119.190 119.247 -0.057 RESID 264 (R): HA 3.564 3.564 4.037 -0.473 RESID 264 (R): C 173.763 173.763 178.752 -4.989 RESID 264 (R): CA 59.263 59.263 59.331 -0.069 RESID 264 (R): CB 29.798 29.798 30.075 -0.277 RESID 264 (R): H 8.242 8.242 7.490 0.752 RESID 265 (I): N 119.519 119.519 121.267 -1.748 RESID 265 (I): HA 3.510 3.510 4.029 -0.519 RESID 265 (I): C 172.260 172.260 178.273 -6.013 RESID 265 (I): CA 64.922 64.922 64.931 -0.009 RESID 265 (I): CB 37.464 37.464 37.994 -0.530 RESID 265 (I): H 8.680 8.680 8.230 0.450 RESID 266 (V): N 119.176 119.176 118.661 0.515 RESID 266 (V): HA 3.055 3.055 3.318 -0.263 RESID 266 (V): C 173.616 173.616 177.940 -4.324 RESID 266 (V): CA 66.994 66.994 66.667 0.327 RESID 266 (V): CB 30.737 30.737 30.924 -0.187 RESID 266 (V): H 8.173 8.173 7.860 0.313 RESID 267 (Q): N 118.481 118.481 119.684 -1.203 RESID 267 (Q): HA 3.680 3.680 3.860 -0.180 RESID 267 (Q): C 171.080 171.080 178.016 -6.936 RESID 267 (Q): CA 59.044 59.044 58.928 0.116 RESID 267 (Q): CB 27.370 27.370 28.453 -1.083 RESID 267 (Q): H 8.205 8.205 7.826 0.379 RESID 268 (E): N 122.392 122.392 117.934 4.458 RESID 268 (E): HA 3.915 3.915 3.999 -0.084 RESID 268 (E): C 173.145 173.145 178.683 -5.538 RESID 268 (E): CA 59.541 59.541 58.487 1.054 RESID 268 (E): CB 29.541 29.541 29.384 0.157 RESID 268 (E): H 8.096 8.096 7.833 0.263 RESID 269 (E): N 116.107 116.107 116.031 0.076 RESID 269 (E): HA 4.172 4.172 4.223 -0.051 RESID 269 (E): C 170.075 170.075 176.922 -6.847 RESID 269 (E): CA 55.508 55.508 56.380 -0.872 RESID 269 (E): CB 28.751 28.751 30.453 -1.702 RESID 269 (E): H 7.553 7.553 7.519 0.034 RESID 270 (G): N 104.662 104.662 105.403 -0.741 RESID 270 (G): C 169.549 169.549 173.464 -3.915 RESID 270 (G): CA 44.657 44.657 44.545 0.112 RESID 270 (G): H 7.465 7.465 7.730 -0.265 RESID 271 (G): N 109.997 109.997 106.627 3.370 RESID 271 (G): C 168.682 168.682 174.018 -5.336 RESID 271 (G): CA 43.366 43.366 44.334 -0.967 RESID 271 (G): H 8.552 8.552 7.597 0.955 RESID 272 (M): N 122.785 122.785 120.454 2.331 RESID 272 (M): HA 3.193 3.193 3.930 -0.737 RESID 272 (M): C 171.430 171.430 177.267 -5.837 RESID 272 (M): CA 60.454 60.454 59.558 0.896 RESID 272 (M): CB 33.272 33.272 32.655 0.617 RESID 272 (M): H 9.315 9.315 8.690 0.625 RESID 273 (E): N 117.923 117.923 116.460 1.463 RESID 273 (E): HA 3.996 3.996 4.083 -0.087 RESID 273 (E): C 173.920 173.920 178.965 -5.045 RESID 273 (E): CA 60.317 60.317 60.164 0.153 RESID 273 (E): CB 28.529 28.529 28.425 0.104 RESID 273 (E): H 8.965 8.965 8.618 0.347 RESID 274 (Q): N 120.947 120.947 118.776 2.171 RESID 274 (Q): HA 3.715 3.715 4.180 -0.465 RESID 274 (Q): C 172.048 172.048 178.117 -6.069 RESID 274 (Q): CA 58.606 58.606 58.351 0.255 RESID 274 (Q): CB 28.441 28.441 28.102 0.339 RESID 274 (Q): H 8.502 8.502 8.215 0.287 RESID 275 (T): N 116.860 116.860 116.036 0.824 RESID 275 (T): HA 3.426 3.426 3.891 -0.465 RESID 275 (T): C 171.172 171.172 176.044 -4.872 RESID 275 (T): CA 67.372 67.372 66.465 0.907 RESID 275 (T): CB 66.884 66.884 67.673 -0.789 RESID 275 (T): H 7.837 7.837 8.225 -0.388 RESID 276 (T): N 118.811 118.811 117.805 1.006 RESID 276 (T): HA 4.239 4.239 4.442 -0.203 RESID 276 (T): C 172.362 172.362 175.217 -2.855 RESID 276 (T): CA 66.534 66.534 66.812 -0.278 RESID 276 (T): CB 68.755 68.755 68.842 -0.087 RESID 276 (T): H 8.300 8.300 7.926 0.374 RESID 277 (K): N 125.636 125.636 120.530 5.106 RESID 277 (K): HA 3.974 3.974 4.079 -0.105 RESID 277 (K): C 172.352 172.352 177.848 -5.496 RESID 277 (K): CA 60.096 60.096 59.013 1.083 RESID 277 (K): CB 32.613 32.613 32.542 0.071 RESID 277 (K): H 8.894 8.894 7.535 1.359 RESID 278 (D): N 115.675 115.675 116.475 -0.800 RESID 278 (D): HA 4.726 4.726 4.592 0.134 RESID 278 (D): C 169.060 169.060 176.086 -7.026 RESID 278 (D): CA 54.301 54.301 55.194 -0.893 RESID 278 (D): CB 40.229 40.229 41.414 -1.185 RESID 278 (D): H 8.205 8.205 8.046 0.159 RESID 279 (R): N 117.481 117.481 114.949 2.532 RESID 279 (R): HA 4.261 4.261 4.059 0.202 RESID 279 (R): C 171.937 171.937 176.007 -4.070 RESID 279 (R): CA 57.171 57.171 57.110 0.061 RESID 279 (R): CB 26.583 26.583 26.952 -0.369 RESID 279 (R): H 7.860 7.860 7.628 0.232 RESID 280 (K): N 114.580 114.580 118.094 -3.514 RESID 280 (K): HA 4.763 4.763 4.277 0.486 RESID 280 (K): C 171.522 171.522 177.016 -5.494 RESID 280 (K): CA 55.736 55.736 56.597 -0.862 RESID 280 (K): CB 33.772 33.772 31.282 2.490 RESID 280 (K): H 8.639 8.639 7.659 0.980 RESID 281 (W): N 121.950 121.950 120.608 1.342 RESID 281 (W): HA 3.907 3.907 4.244 -0.337 RESID 281 (W): C 172.813 172.813 177.507 -4.694 RESID 281 (W): CA 62.138 62.138 60.517 1.621 RESID 281 (W): CB 27.205 27.205 28.908 -1.703 RESID 281 (W): H 8.054 8.054 8.175 -0.121 RESID 282 (A): N 121.291 121.291 120.957 0.334 RESID 282 (A): HA 4.254 4.254 3.991 0.263 RESID 282 (A): C 174.169 174.169 179.209 -5.040 RESID 282 (A): CA 55.165 55.165 55.343 -0.178 RESID 282 (A): CB 17.947 17.947 18.207 -0.261 RESID 282 (A): H 8.646 8.646 8.247 0.399 RESID 283 (K): N 121.568 121.568 118.182 3.386 RESID 283 (K): HA 4.069 4.069 4.043 0.026 RESID 283 (K): C 173.588 173.588 178.674 -5.086 RESID 283 (K): CA 59.157 59.157 59.410 -0.253 RESID 283 (K): CB 32.282 32.282 31.989 0.293 RESID 283 (K): H 7.377 7.377 7.797 -0.420 RESID 284 (V): N 120.437 120.437 119.291 1.146 RESID 284 (V): HA 3.243 3.243 3.514 -0.271 RESID 284 (V): C 171.818 171.818 177.767 -5.949 RESID 284 (V): CA 67.104 67.104 66.561 0.543 RESID 284 (V): CB 31.233 31.233 31.394 -0.161 RESID 284 (V): H 7.910 7.910 7.559 0.351 RESID 285 (A): N 119.442 119.442 120.955 -1.513 RESID 285 (A): HA 4.025 4.025 3.478 0.547 RESID 285 (A): C 173.726 173.726 179.000 -5.274 RESID 285 (A): CA 55.736 55.736 55.007 0.729 RESID 285 (A): CB 18.458 18.458 18.497 -0.039 RESID 285 (A): H 8.114 8.114 7.894 0.220 RESID 286 (N): N 117.215 117.215 116.087 1.128 RESID 286 (N): HA 4.578 4.578 4.532 0.046 RESID 286 (N): C 174.575 174.575 178.136 -3.561 RESID 286 (N): CA 56.729 56.729 55.172 1.557 RESID 286 (N): CB 39.401 39.401 37.908 1.493 RESID 286 (N): H 8.245 8.245 7.844 0.401 RESID 287 (R): N 121.814 121.814 120.049 1.765 RESID 287 (R): HA 4.066 4.066 4.121 -0.055 RESID 287 (R): C 172.528 172.528 177.588 -5.060 RESID 287 (R): CA 59.916 59.916 58.524 1.392 RESID 287 (R): CB 30.180 30.180 30.104 0.076 RESID 287 (R): H 8.750 8.750 8.080 0.670 RESID 288 (M): N 117.248 117.248 116.060 1.188 RESID 288 (M): HA 4.176 4.176 4.636 -0.460 RESID 288 (M): C 168.313 168.313 174.872 -6.559 RESID 288 (M): CA 56.453 56.453 54.924 1.529 RESID 288 (M): CB 33.441 33.441 32.689 0.752 RESID 288 (M): H 7.774 7.774 7.357 0.417 RESID 289 (Q): N 110.683 110.683 113.565 -2.882 RESID 289 (Q): HA 3.892 3.892 4.002 -0.110 RESID 289 (Q): C 170.075 170.075 175.316 -5.241 RESID 289 (Q): CA 57.138 57.138 56.611 0.527 RESID 289 (Q): CB 25.218 25.218 26.017 -0.799 RESID 289 (Q): H 7.901 7.901 7.566 0.335 RESID 290 (Y): N 118.584 118.584 119.587 -1.003 RESID 290 (Y): HA 4.894 4.894 4.467 0.427 RESID 290 (Y): CA 56.910 56.910 57.120 -0.210 RESID 290 (Y): CB 37.918 37.918 37.753 0.165 RESID 290 (Y): H 7.913 7.913 7.742 0.171 RESID 291 (P): HA 4.510 4.510 4.203 0.307 RESID 291 (P): C 171.615 171.615 177.254 -5.639 RESID 291 (P): CA 63.043 63.043 64.929 -1.886 RESID 291 (P): CB 32.131 32.131 31.869 0.262 RESID 292 (S): N 117.068 117.068 112.894 4.174 RESID 292 (S): HA 4.740 4.740 4.311 0.429 RESID 292 (S): CA 58.109 58.109 59.017 -0.908 RESID 292 (S): CB 62.617 62.617 63.011 -0.394 RESID 292 (S): H 8.594 8.594 8.319 0.275 RESID 294 (K): HA 4.224 4.224 4.344 -0.120 RESID 294 (K): C 172.565 172.565 176.528 -3.963 RESID 294 (K): CA 58.109 58.109 57.760 0.350 RESID 294 (K): CB 32.392 32.392 33.550 -1.159 RESID 295 (S): N 113.901 113.901 118.766 -4.865 RESID 295 (S): HA 3.892 3.892 4.259 -0.367 RESID 295 (S): C 175.027 175.027 176.693 -1.666 RESID 295 (S): CA 59.599 59.599 61.729 -2.130 RESID 295 (S): CB 62.579 62.579 63.145 -0.566 RESID 295 (S): H 8.223 8.223 8.331 -0.108 RESID 296 (V): N 122.443 122.443 116.885 5.558 RESID 296 (V): HA 3.760 3.760 3.880 -0.120 RESID 296 (V): C 172.288 172.288 177.790 -5.502 RESID 296 (V): CA 65.247 65.247 65.245 0.002 RESID 296 (V): CB 31.564 31.564 31.304 0.260 RESID 296 (V): H 8.093 8.093 7.921 0.172 RESID 297 (G): N 109.331 109.331 107.998 1.333 RESID 297 (G): C 168.811 168.811 175.383 -6.572 RESID 297 (G): CA 48.286 48.286 47.398 0.888 RESID 297 (G): H 8.725 8.725 7.847 0.878 RESID 298 (A): N 121.568 121.568 124.372 -2.804 RESID 298 (A): HA 3.856 3.856 4.040 -0.184 RESID 298 (A): C 175.091 175.091 179.763 -4.672 RESID 298 (A): CA 54.687 54.687 54.875 -0.188 RESID 298 (A): CB 18.016 18.016 18.174 -0.158 RESID 298 (A): H 7.739 7.739 7.612 0.127 RESID 299 (T): N 118.554 118.554 116.454 2.100 RESID 299 (T): HA 3.750 3.750 4.008 -0.258 RESID 299 (T): C 169.743 169.743 176.871 -7.128 RESID 299 (T): CA 66.001 66.001 66.836 -0.835 RESID 299 (T): CB 68.374 68.374 68.758 -0.384 RESID 299 (T): H 7.697 7.697 7.446 0.251 RESID 300 (L): N 120.264 120.264 121.900 -1.636 RESID 300 (L): HA 3.900 3.900 3.956 -0.056 RESID 300 (L): C 171.854 171.854 178.438 -6.584 RESID 300 (L): CA 58.385 58.385 58.042 0.343 RESID 300 (L): CB 41.183 41.183 41.462 -0.279 RESID 300 (L): H 8.235 8.235 7.931 0.304 RESID 301 (K): N 120.637 120.637 119.414 1.223 RESID 301 (K): HA 1.850 1.850 2.565 -0.715 RESID 301 (K): C 171.753 171.753 178.433 -6.680 RESID 301 (K): CA 58.495 58.495 58.906 -0.411 RESID 301 (K): CB 32.464 32.464 31.492 0.972 RESID 301 (K): H 7.562 7.562 7.784 -0.222 RESID 302 (A): N 118.934 118.934 120.656 -1.722 RESID 302 (A): HA 4.040 4.040 3.995 0.045 RESID 302 (A): C 175.691 175.691 179.855 -4.164 RESID 302 (A): CA 54.687 54.687 54.976 -0.289 RESID 302 (A): CB 17.685 17.685 18.094 -0.409 RESID 302 (A): H 7.042 7.042 7.655 -0.613 RESID 303 (H): N 115.831 115.831 118.606 -2.775 RESID 303 (H): HA 4.748 4.748 4.141 0.607 RESID 303 (H): C 172.906 172.906 177.887 -4.981 RESID 303 (H): CA 58.716 58.716 60.688 -1.972 RESID 303 (H): CB 31.078 31.078 29.623 1.455 RESID 303 (H): H 7.970 7.970 7.976 -0.006 RESID 304 (Y): N 122.513 122.513 118.345 4.168 RESID 304 (Y): HA 3.789 3.789 4.092 -0.303 RESID 304 (Y): C 174.372 174.372 178.156 -3.784 RESID 304 (Y): CA 63.020 63.020 61.964 1.056 RESID 304 (Y): CB 39.897 39.897 38.399 1.498 RESID 304 (Y): H 9.226 9.226 8.236 0.990 RESID 305 (E): N 119.209 119.209 118.754 0.455 RESID 305 (E): HA 4.055 4.055 3.745 0.310 RESID 305 (E): C 172.435 172.435 178.824 -6.389 RESID 305 (E): CA 59.875 59.875 59.553 0.322 RESID 305 (E): CB 30.225 30.225 29.228 0.997 RESID 305 (E): H 8.955 8.955 8.182 0.773 RESID 306 (R): N 115.344 115.344 115.163 0.181 RESID 306 (R): HA 4.353 4.353 4.267 0.086 RESID 306 (R): C 172.076 172.076 177.272 -5.196 RESID 306 (R): CA 58.661 58.661 57.782 0.879 RESID 306 (R): CB 31.951 31.951 29.537 2.414 RESID 306 (R): H 7.963 7.963 7.788 0.175 RESID 307 (I): N 113.560 113.560 117.098 -3.538 RESID 307 (I): HA 4.272 4.272 4.551 -0.279 RESID 307 (I): C 171.301 171.301 177.376 -6.075 RESID 307 (I): CA 64.037 64.037 62.787 1.250 RESID 307 (I): CB 40.427 40.427 39.660 0.767 RESID 307 (I): H 8.483 8.483 7.291 1.192 RESID 308 (L): N 116.991 116.991 122.272 -5.281 RESID 308 (L): HA 4.615 4.615 4.371 0.244 RESID 308 (L): C 173.053 173.053 178.427 -5.374 RESID 308 (L): CA 56.453 56.453 57.580 -1.127 RESID 308 (L): CB 43.376 43.376 41.792 1.584 RESID 308 (L): H 7.531 7.531 8.380 -0.849 RESID 309 (H): N 120.003 120.003 117.992 2.011 RESID 309 (H): HA 4.895 4.895 4.826 0.069 RESID 309 (H): CA 61.036 61.036 58.933 2.103 RESID 309 (H): CB 28.143 28.143 28.610 -0.467 RESID 309 (H): H 8.995 8.995 8.108 0.887 RESID 310 (P): HA 4.025 4.025 4.410 -0.385 RESID 310 (P): C 173.856 173.856 177.596 -3.740 RESID 310 (P): CA 59.146 59.146 64.665 -5.519 RESID 310 (P): CB 31.957 31.957 31.718 0.239 RESID 311 (F): N 119.891 119.891 118.931 0.960 RESID 311 (F): HA 2.744 2.744 4.301 -1.557 RESID 311 (F): C 171.117 171.117 175.738 -4.621 RESID 311 (F): CA 59.448 59.448 57.865 1.583 RESID 311 (F): CB 38.849 38.849 39.684 -0.834 RESID 311 (F): H 7.967 7.967 7.703 0.264 RESID 312 (E): N 122.354 122.354 119.101 3.253 RESID 312 (E): HA 3.739 3.739 4.149 -0.410 RESID 312 (E): C 173.588 173.588 177.329 -3.741 RESID 312 (E): CA 58.882 58.882 58.570 0.312 RESID 312 (E): CB 28.936 28.936 28.713 0.223 RESID 312 (E): H 8.248 8.248 8.298 -0.050 RESID 313 (V): N 119.330 119.330 119.042 0.288 RESID 313 (V): HA 3.575 3.575 3.670 -0.095 RESID 313 (V): C 173.007 173.007 177.209 -4.202 RESID 313 (V): CA 65.614 65.614 64.683 0.930 RESID 313 (V): CB 31.895 31.895 31.757 0.138 RESID 313 (V): H 7.916 7.916 7.596 0.320 RESID 314 (Y): N 120.958 120.958 118.898 2.060 RESID 314 (Y): HA 4.179 4.179 4.140 0.039 RESID 314 (Y): C 172.122 172.122 176.648 -4.526 RESID 314 (Y): CA 60.744 60.744 60.346 0.398 RESID 314 (Y): CB 39.361 39.361 38.513 0.848 RESID 314 (Y): H 7.397 7.397 7.345 0.052 RESID 315 (T): N 110.904 110.904 111.862 -0.958 RESID 315 (T): HA 3.715 3.715 4.082 -0.367 RESID 315 (T): C 170.111 170.111 173.842 -3.731 RESID 315 (T): CA 63.885 63.885 61.959 1.926 RESID 315 (T): CB 69.201 69.201 70.023 -0.822 RESID 315 (T): H 7.851 7.851 7.529 0.322 RESID 316 (S): N 116.462 116.462 114.993 1.469 RESID 316 (S): HA 4.261 4.261 4.298 -0.037 RESID 316 (S): C 169.678 169.678 173.975 -4.297 RESID 316 (S): CA 59.971 59.971 59.090 0.881 RESID 316 (S): CB 63.498 63.498 62.979 0.519 RESID 316 (S): H 7.668 7.668 7.720 -0.052 RESID 317 (G): N 109.331 109.331 109.185 0.146 RESID 317 (G): C 168.452 168.452 173.328 -4.876 RESID 317 (G): CA 45.471 45.471 45.041 0.430 RESID 317 (G): H 7.915 7.915 8.716 -0.801 RESID 318 (K): N 120.383 120.383 119.450 0.933 RESID 318 (K): HA 4.313 4.313 4.582 -0.269 RESID 318 (K): C 170.333 170.333 175.534 -5.201 RESID 318 (K): CA 56.053 56.053 55.004 1.049 RESID 318 (K): CB 33.275 33.275 35.215 -1.940 RESID 318 (K): H 7.667 7.667 7.594 0.073 RESID 319 (V): N 121.568 121.568 118.653 2.915 RESID 319 (V): HA 4.077 4.077 4.157 -0.080 RESID 319 (V): C 169.632 169.632 175.980 -6.348 RESID 319 (V): CA 62.560 62.560 62.745 -0.185 RESID 319 (V): CB 32.889 32.889 31.903 0.986 RESID 319 (V): H 8.065 8.065 8.236 -0.171 N HA C CA CB H RESID 216 (V): 1.809 0.201 -5.862 -0.391 0.051 -0.133 RESID 217 (Q): -2.730 0.059 -5.471 -1.591 0.378 0.043 RESID 218 (R): 5.186 -0.189 -2.484 0.744 -1.696 0.517 RESID 219 (L): 3.024 -0.504 -3.907 2.172 -0.720 0.084 RESID 220 (N): 1.750 0.248 -4.063 -0.319 -0.397 0.089 RESID 221 (E): 3.280 -0.205 -3.757 1.485 -0.239 0.118 RESID 222 (L): 0.755 -0.591 -3.514 1.672 -1.317 0.014 RESID 223 (E): 2.057 -0.653 -2.017 2.412 -2.853 0.064 RESID 224 (A): -3.297 -0.541 -2.328 2.489 -1.220 -0.201 RESID 225 (K): -4.012 -0.083 -4.130 1.263 0.434 -0.140 RESID 226 (T): 3.474 -0.356 -4.941 5.234 1.743 0.097 RESID 227 (R): -1.695 0.071 -5.156 -0.947 0.028 0.566 RESID 228 (V): 0.503 0.178 -3.818 1.296 0.525 -0.557 RESID 229 (K): 3.596 -0.193 -6.137 0.691 0.737 -0.193 RESID 230 (L): -0.162 -0.235 -3.928 2.648 0.983 0.324 RESID 231 (N): -1.549 0.108 -5.278 0.110 0.583 0.838 RESID 232 (F): 3.810 0.052 -7.108 1.109 1.544 0.905 RESID 233 (L): 0.130 0.101 -6.947 0.502 1.207 0.597 RESID 234 (D): -0.577 0.014 -5.676 -0.153 0.959 0.519 RESID 235 (Q): -1.279 -0.059 -5.431 0.310 -0.205 0.322 RESID 236 (I): 0.916 -0.759 -5.224 0.846 -1.008 0.460 RESID 237 (A): 1.114 0.186 -3.736 0.693 0.154 0.180 RESID 238 (K): 0.531 -0.098 -4.481 -0.012 -0.156 0.715 RESID 239 (F): 0.602 -0.375 -5.061 0.701 -0.535 0.197 RESID 240 (W): 0.614 -0.410 -4.546 1.144 -1.435 -0.138 RESID 241 (E): 4.738 0.263 -0.391 0.732 0.903 -0.233 RESID 242 (L): 4.230 -0.695 -3.636 2.274 -1.929 0.112 RESID 243 (Q): -5.991 -0.016 -5.058 -1.909 0.464 -0.260 RESID 244 (G): 0.232 ----- -4.984 0.592 ----- 0.071 RESID 245 (S): -0.683 0.542 -6.207 -2.826 0.926 -0.556 RESID 246 (S): -1.122 0.009 -6.202 -0.385 0.368 0.189 RESID 247 (L): -0.817 0.070 -6.912 0.973 0.485 0.887 RESID 248 (K): 7.483 0.492 -4.833 -2.324 1.780 -0.260 RESID 249 (I): 7.572 -0.405 ----- 2.302 0.623 0.628 RESID 250 (P): ----- -0.272 -7.563 0.319 -0.119 ----- RESID 251 (M): 2.007 0.460 -6.443 -1.324 3.431 -0.322 RESID 252 (V): 2.672 0.436 -6.624 -3.924 2.401 0.280 RESID 253 (E): 10.852 -0.566 -7.372 1.038 -1.596 1.429 RESID 254 (R): -11.286 -0.646 -7.667 1.662 -4.124 0.660 RESID 255 (K): 3.489 0.701 -5.708 -3.500 5.767 -0.393 RESID 256 (A): 3.348 -0.010 -4.061 1.593 -0.994 1.089 RESID 257 (L): -0.081 -0.142 -6.269 0.676 1.638 -0.081 RESID 258 (D): 1.693 -0.152 -6.255 -1.252 -2.421 0.445 RESID 259 (L): 2.417 -0.199 -5.264 0.155 1.160 -0.055 RESID 260 (Y): -1.734 -0.565 -6.943 -0.583 0.458 0.102 RESID 261 (T): 5.626 -0.206 -7.093 2.425 -1.117 -0.306 RESID 262 (L): -2.564 0.313 -6.743 0.781 0.488 0.359 RESID 263 (H): -1.706 -0.076 -6.629 1.140 0.334 -0.464 RESID 264 (R): -0.057 -0.473 -4.989 -0.069 -0.277 0.752 RESID 265 (I): -1.748 -0.519 -6.013 -0.009 -0.530 0.450 RESID 266 (V): 0.515 -0.263 -4.324 0.327 -0.187 0.313 RESID 267 (Q): -1.203 -0.180 -6.936 0.116 -1.083 0.379 RESID 268 (E): 4.458 -0.084 -5.538 1.054 0.157 0.263 RESID 269 (E): 0.076 -0.051 -6.847 -0.872 -1.702 0.034 RESID 270 (G): -0.741 ----- -3.915 0.112 ----- -0.265 RESID 271 (G): 3.370 ----- -5.336 -0.967 ----- 0.955 RESID 272 (M): 2.331 -0.737 -5.837 0.896 0.617 0.625 RESID 273 (E): 1.463 -0.087 -5.045 0.153 0.104 0.347 RESID 274 (Q): 2.171 -0.465 -6.069 0.255 0.339 0.287 RESID 275 (T): 0.824 -0.465 -4.872 0.907 -0.789 -0.388 RESID 276 (T): 1.006 -0.203 -2.855 -0.278 -0.087 0.374 RESID 277 (K): 5.106 -0.105 -5.496 1.083 0.071 1.359 RESID 278 (D): -0.800 0.134 -7.026 -0.893 -1.185 0.159 RESID 279 (R): 2.532 0.202 -4.070 0.061 -0.369 0.232 RESID 280 (K): -3.514 0.486 -5.494 -0.862 2.490 0.980 RESID 281 (W): 1.342 -0.337 -4.694 1.621 -1.703 -0.121 RESID 282 (A): 0.334 0.263 -5.040 -0.178 -0.261 0.399 RESID 283 (K): 3.386 0.026 -5.086 -0.253 0.293 -0.420 RESID 284 (V): 1.146 -0.271 -5.949 0.543 -0.161 0.351 RESID 285 (A): -1.513 0.547 -5.274 0.729 -0.039 0.220 RESID 286 (N): 1.128 0.046 -3.561 1.557 1.493 0.401 RESID 287 (R): 1.765 -0.055 -5.060 1.392 0.076 0.670 RESID 288 (M): 1.188 -0.460 -6.559 1.529 0.752 0.417 RESID 289 (Q): -2.882 -0.110 -5.241 0.527 -0.799 0.335 RESID 290 (Y): -1.003 0.427 ----- -0.210 0.165 0.171 RESID 291 (P): ----- 0.307 -5.639 -1.886 0.262 ----- RESID 292 (S): 4.174 0.429 ----- -0.908 -0.394 0.275 RESID 294 (K): ----- -0.120 -3.963 0.350 -1.159 ----- RESID 295 (S): -4.865 -0.367 -1.666 -2.130 -0.566 -0.108 RESID 296 (V): 5.558 -0.120 -5.502 0.002 0.260 0.172 RESID 297 (G): 1.333 ----- -6.572 0.888 ----- 0.878 RESID 298 (A): -2.804 -0.184 -4.672 -0.188 -0.158 0.127 RESID 299 (T): 2.100 -0.258 -7.128 -0.835 -0.384 0.251 RESID 300 (L): -1.636 -0.056 -6.584 0.343 -0.279 0.304 RESID 301 (K): 1.223 -0.715 -6.680 -0.411 0.972 -0.222 RESID 302 (A): -1.722 0.045 -4.164 -0.289 -0.409 -0.613 RESID 303 (H): -2.775 0.607 -4.981 -1.972 1.455 -0.006 RESID 304 (Y): 4.168 -0.303 -3.784 1.056 1.498 0.990 RESID 305 (E): 0.455 0.310 -6.389 0.322 0.997 0.773 RESID 306 (R): 0.181 0.086 -5.196 0.879 2.414 0.175 RESID 307 (I): -3.538 -0.279 -6.075 1.250 0.767 1.192 RESID 308 (L): -5.281 0.244 -5.374 -1.127 1.584 -0.849 RESID 309 (H): 2.011 0.069 ----- 2.103 -0.467 0.887 RESID 310 (P): ----- -0.385 -3.740 -5.519 0.239 ----- RESID 311 (F): 0.960 -1.557 -4.621 1.583 -0.834 0.264 RESID 312 (E): 3.253 -0.410 -3.741 0.312 0.223 -0.050 RESID 313 (V): 0.288 -0.095 -4.202 0.930 0.138 0.320 RESID 314 (Y): 2.060 0.039 -4.526 0.398 0.848 0.052 RESID 315 (T): -0.958 -0.367 -3.731 1.926 -0.822 0.322 RESID 316 (S): 1.469 -0.037 -4.297 0.881 0.519 -0.052 RESID 317 (G): 0.146 ----- -4.876 0.430 ----- -0.801 RESID 318 (K): 0.933 -0.269 -5.201 1.049 -1.940 0.073 RESID 319 (V): 2.915 -0.080 -6.348 -0.185 0.986 -0.171 DATA CS_STAT_INFO N RMS: 3.153 ppm Count: 100 Average Difference: -0.813 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 109 Average Difference: 0.092 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 5.325 ppm Count: 100 Average Difference: 5.152 +/- 1.354 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 104 Average Difference: -0.308 +/- 1.460 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 99 Average Difference: -0.088 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 100 Average Difference: -0.226 +/- 0.450 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 118.684 2.961 RESID 215 (R): HA 4.317 4.317 3.904 0.413 RESID 215 (R): C 171.071 171.071 175.175 -4.104 RESID 215 (R): CA 56.297 56.297 58.754 -2.457 RESID 215 (R): CB 30.757 30.757 29.091 1.666 RESID 215 (R): H 8.454 8.454 8.464 -0.010 RESID 216 (V): N 122.062 122.062 117.311 4.751 RESID 216 (V): HA 4.077 4.077 4.022 0.055 RESID 216 (V): C 170.453 170.453 175.859 -5.406 RESID 216 (V): CA 62.586 62.586 63.743 -1.157 RESID 216 (V): CB 32.944 32.944 32.195 0.749 RESID 216 (V): H 8.260 8.260 8.159 0.101 RESID 217 (Q): N 124.542 124.542 119.855 4.687 RESID 217 (Q): HA 4.313 4.313 4.369 -0.056 RESID 217 (Q): C 170.333 170.333 176.265 -5.932 RESID 217 (Q): CA 55.957 55.957 56.492 -0.534 RESID 217 (Q): CB 29.771 29.771 29.162 0.609 RESID 217 (Q): H 8.472 8.472 8.549 -0.077 RESID 218 (R): N 122.742 122.742 119.530 3.212 RESID 218 (R): HA 4.320 4.320 4.638 -0.318 RESID 218 (R): C 170.932 170.932 174.787 -3.855 RESID 218 (R): CA 56.180 56.180 55.244 0.936 RESID 218 (R): CB 30.737 30.737 31.994 -1.257 RESID 218 (R): H 8.433 8.433 7.456 0.977 RESID 219 (L): N 123.164 123.164 120.782 2.382 RESID 219 (L): HA 4.299 4.299 4.557 -0.258 RESID 219 (L): C 171.956 171.956 176.847 -4.891 RESID 219 (L): CA 56.018 56.018 55.001 1.017 RESID 219 (L): CB 42.167 42.167 42.761 -0.594 RESID 219 (L): H 8.339 8.339 8.359 -0.020 RESID 220 (N): N 119.025 119.025 117.986 1.039 RESID 220 (N): HA 4.623 4.623 4.910 -0.287 RESID 220 (N): C 170.314 170.314 173.706 -3.392 RESID 220 (N): CA 53.804 53.804 52.430 1.374 RESID 220 (N): CB 38.545 38.545 40.817 -2.272 RESID 220 (N): H 8.541 8.541 8.756 -0.215 RESID 221 (E): N 121.112 121.112 118.511 2.601 RESID 221 (E): HA 4.176 4.176 4.541 -0.365 RESID 221 (E): C 171.882 171.882 175.961 -4.079 RESID 221 (E): CA 58.212 58.212 56.245 1.967 RESID 221 (E): CB 29.971 29.971 30.230 -0.259 RESID 221 (E): H 8.380 8.380 8.464 -0.084 RESID 222 (L): N 121.204 121.204 122.301 -1.097 RESID 222 (L): HA 4.224 4.224 4.332 -0.108 RESID 222 (L): C 173.228 173.228 176.839 -3.611 RESID 222 (L): CA 56.860 56.860 55.640 1.220 RESID 222 (L): CB 42.070 42.070 43.004 -0.934 RESID 222 (L): H 8.114 8.114 7.715 0.399 RESID 223 (E): N 121.068 121.068 120.968 0.100 RESID 223 (E): HA 4.164 4.164 4.161 0.003 RESID 223 (E): C 172.352 172.352 175.006 -2.654 RESID 223 (E): CA 58.261 58.261 56.898 1.363 RESID 223 (E): CB 29.909 29.909 29.338 0.571 RESID 223 (E): H 8.301 8.301 8.216 0.085 RESID 224 (A): N 123.492 123.492 126.957 -3.465 RESID 224 (A): HA 4.136 4.136 4.598 -0.462 RESID 224 (A): C 173.892 173.892 175.492 -1.600 RESID 224 (A): CA 54.749 54.749 51.904 2.845 RESID 224 (A): CB 18.823 18.823 21.081 -2.259 RESID 224 (A): H 8.276 8.276 7.668 0.608 RESID 225 (K): N 117.881 117.881 122.773 -4.892 RESID 225 (K): HA 4.151 4.151 4.566 -0.415 RESID 225 (K): C 172.906 172.906 175.269 -2.363 RESID 225 (K): CA 58.330 58.330 55.934 2.396 RESID 225 (K): CB 32.392 32.392 32.951 -0.559 RESID 225 (K): H 8.203 8.203 8.506 -0.303 RESID 226 (T): N 115.404 115.404 116.846 -1.442 RESID 226 (T): HA 4.003 4.003 3.991 0.012 RESID 226 (T): C 169.899 169.899 174.764 -4.865 RESID 226 (T): CA 65.118 65.118 62.646 2.472 RESID 226 (T): CB 69.153 69.153 69.333 -0.180 RESID 226 (T): H 7.959 7.959 8.457 -0.498 RESID 227 (R): N 121.500 121.500 124.129 -2.629 RESID 227 (R): HA 4.033 4.033 4.043 -0.010 RESID 227 (R): C 172.371 172.371 177.172 -4.801 RESID 227 (R): CA 58.826 58.826 58.929 -0.103 RESID 227 (R): CB 29.964 29.964 30.227 -0.263 RESID 227 (R): H 8.145 8.145 8.652 -0.507 RESID 228 (V): N 118.424 118.424 118.697 -0.273 RESID 228 (V): HA 3.789 3.789 3.696 0.093 RESID 228 (V): C 172.675 172.675 176.989 -4.314 RESID 228 (V): CA 65.835 65.835 64.852 0.983 RESID 228 (V): CB 31.967 31.967 31.138 0.829 RESID 228 (V): H 7.693 7.693 8.053 -0.360 RESID 229 (K): N 121.690 121.690 118.248 3.442 RESID 229 (K): HA 3.388 3.388 3.868 -0.480 RESID 229 (K): C 172.426 172.426 178.520 -6.094 RESID 229 (K): CA 59.579 59.579 58.969 0.610 RESID 229 (K): CB 32.353 32.353 31.697 0.656 RESID 229 (K): H 7.452 7.452 7.220 0.232 RESID 230 (L): N 118.811 118.811 117.077 1.734 RESID 230 (L): HA 4.081 4.081 4.431 -0.350 RESID 230 (L): C 174.169 174.169 178.255 -4.086 RESID 230 (L): CA 57.723 57.723 54.849 2.874 RESID 230 (L): CB 41.559 41.559 40.875 0.684 RESID 230 (L): H 8.124 8.124 7.506 0.618 RESID 231 (N): N 118.210 118.210 120.001 -1.791 RESID 231 (N): HA 4.541 4.541 4.323 0.218 RESID 231 (N): C 171.633 171.633 177.038 -5.405 RESID 231 (N): CA 55.957 55.957 56.715 -0.758 RESID 231 (N): CB 38.407 38.407 38.038 0.369 RESID 231 (N): H 8.471 8.471 7.650 0.821 RESID 232 (F): N 121.787 121.787 116.697 5.090 RESID 232 (F): HA 4.276 4.276 4.225 0.051 RESID 232 (F): C 170.536 170.536 177.833 -7.297 RESID 232 (F): CA 61.899 61.899 61.249 0.650 RESID 232 (F): CB 39.803 39.803 38.198 1.605 RESID 232 (F): H 7.995 7.995 7.315 0.680 RESID 233 (L): N 118.634 118.634 119.246 -0.612 RESID 233 (L): HA 4.062 4.062 4.029 0.033 RESID 233 (L): C 172.260 172.260 178.830 -6.570 RESID 233 (L): CA 57.447 57.447 58.011 -0.564 RESID 233 (L): CB 41.709 41.709 41.332 0.377 RESID 233 (L): H 8.301 8.301 7.747 0.554 RESID 234 (D): N 119.355 119.355 119.580 -0.225 RESID 234 (D): HA 4.431 4.431 4.422 0.009 RESID 234 (D): C 173.053 173.053 179.096 -6.043 RESID 234 (D): CA 57.505 57.505 57.818 -0.313 RESID 234 (D): CB 41.507 41.507 40.526 0.981 RESID 234 (D): H 8.186 8.186 7.951 0.235 RESID 235 (Q): N 118.273 118.273 119.293 -1.020 RESID 235 (Q): HA 4.029 4.029 4.044 -0.015 RESID 235 (Q): C 173.210 173.210 178.167 -4.957 RESID 235 (Q): CA 59.066 59.066 58.980 0.086 RESID 235 (Q): CB 28.658 28.658 29.072 -0.414 RESID 235 (Q): H 7.985 7.985 8.040 -0.055 RESID 236 (I): N 119.891 119.891 119.392 0.499 RESID 236 (I): HA 3.302 3.302 3.773 -0.471 RESID 236 (I): C 171.836 171.836 177.126 -5.290 RESID 236 (I): CA 63.905 63.905 62.731 1.174 RESID 236 (I): CB 36.807 36.807 37.675 -0.868 RESID 236 (I): H 7.969 7.969 7.434 0.535 RESID 237 (A): N 124.290 124.290 123.247 1.043 RESID 237 (A): HA 4.187 4.187 4.047 0.140 RESID 237 (A): C 175.257 175.257 179.082 -3.825 RESID 237 (A): CA 55.957 55.957 55.443 0.514 RESID 237 (A): CB 18.126 18.126 18.055 0.071 RESID 237 (A): H 8.202 8.202 8.347 -0.145 RESID 238 (K): N 119.241 119.241 119.355 -0.114 RESID 238 (K): HA 4.042 4.042 4.077 -0.035 RESID 238 (K): C 173.846 173.846 178.748 -4.902 RESID 238 (K): CA 58.992 58.992 58.581 0.411 RESID 238 (K): CB 32.298 32.298 32.211 0.087 RESID 238 (K): H 8.264 8.264 7.565 0.699 RESID 239 (F): N 119.889 119.889 119.832 0.057 RESID 239 (F): HA 3.991 3.991 4.206 -0.215 RESID 239 (F): C 171.541 171.541 177.213 -5.672 RESID 239 (F): CA 61.034 61.034 60.986 0.048 RESID 239 (F): CB 38.849 38.849 39.207 -0.358 RESID 239 (F): H 7.962 7.962 7.490 0.472 RESID 240 (W): N 119.408 119.408 118.416 0.992 RESID 240 (W): HA 4.010 4.010 4.213 -0.203 RESID 240 (W): C 173.219 173.219 178.238 -5.019 RESID 240 (W): CA 60.877 60.877 60.519 0.358 RESID 240 (W): CB 28.500 28.500 29.102 -0.602 RESID 240 (W): H 7.941 7.941 8.194 -0.253 RESID 241 (E): N 121.346 121.346 119.053 2.293 RESID 241 (E): HA 4.186 4.186 4.079 0.107 RESID 241 (E): C 175.645 175.645 177.946 -2.301 RESID 241 (E): CA 59.542 59.542 59.073 0.469 RESID 241 (E): CB 29.578 29.578 29.313 0.265 RESID 241 (E): H 8.270 8.270 7.911 0.359 RESID 242 (L): N 122.138 122.138 118.432 3.706 RESID 242 (L): HA 4.062 4.062 4.062 -0.000 RESID 242 (L): C 173.182 173.182 178.333 -5.151 RESID 242 (L): CA 57.447 57.447 56.478 0.969 RESID 242 (L): CB 41.423 41.423 41.903 -0.480 RESID 242 (L): H 7.992 7.992 7.347 0.645 RESID 243 (Q): N 114.935 114.935 116.861 -1.926 RESID 243 (Q): HA 4.084 4.084 4.226 -0.142 RESID 243 (Q): C 171.024 171.024 176.733 -5.709 RESID 243 (Q): CA 54.743 54.743 55.829 -1.086 RESID 243 (Q): CB 28.419 28.419 29.417 -0.998 RESID 243 (Q): H 7.284 7.284 7.384 -0.100 RESID 244 (G): N 106.984 106.984 108.554 -1.570 RESID 244 (G): C 168.719 168.719 172.923 -4.204 RESID 244 (G): CA 45.416 45.416 44.981 0.435 RESID 244 (G): H 7.880 7.880 8.148 -0.268 RESID 245 (S): N 115.512 115.512 115.012 0.500 RESID 245 (S): HA 4.748 4.748 4.232 0.516 RESID 245 (S): C 167.243 167.243 173.952 -6.709 RESID 245 (S): CA 55.630 55.630 58.140 -2.510 RESID 245 (S): CB 64.455 64.455 63.648 0.807 RESID 245 (S): H 7.967 7.967 8.336 -0.369 RESID 246 (S): N 115.591 115.591 117.198 -1.607 RESID 246 (S): HA 4.401 4.401 4.558 -0.157 RESID 246 (S): C 168.193 168.193 173.277 -5.084 RESID 246 (S): CA 58.054 58.054 58.180 -0.126 RESID 246 (S): CB 64.069 64.069 63.584 0.485 RESID 246 (S): H 8.366 8.366 8.227 0.139 RESID 247 (L): N 125.274 125.274 126.966 -1.692 RESID 247 (L): HA 3.959 3.959 4.290 -0.331 RESID 247 (L): C 169.743 169.743 176.472 -6.729 RESID 247 (L): CA 55.582 55.582 53.678 1.904 RESID 247 (L): CB 42.936 42.936 43.346 -0.410 RESID 247 (L): H 9.053 9.053 8.504 0.549 RESID 248 (K): N 129.804 129.804 123.318 6.486 RESID 248 (K): HA 4.468 4.468 3.980 0.488 RESID 248 (K): C 169.660 169.660 174.401 -4.741 RESID 248 (K): CA 54.318 54.318 56.909 -2.591 RESID 248 (K): CB 33.226 33.226 31.279 1.948 RESID 248 (K): H 8.121 8.121 8.360 -0.239 RESID 249 (I): N 126.783 126.783 119.789 6.994 RESID 249 (I): HA 3.991 3.991 4.396 -0.405 RESID 249 (I): CA 59.083 59.083 56.607 2.476 RESID 249 (I): CB 37.635 37.635 37.020 0.615 RESID 249 (I): H 8.674 8.674 8.100 0.574 RESID 250 (P): HA 4.372 4.372 4.425 -0.053 RESID 250 (P): C 168.996 168.996 176.949 -7.953 RESID 250 (P): CA 62.193 62.193 61.602 0.591 RESID 250 (P): CB 32.576 32.576 33.106 -0.530 RESID 251 (M): N 117.438 117.438 114.689 2.749 RESID 251 (M): HA 4.763 4.763 4.127 0.636 RESID 251 (M): C 171.144 171.144 177.498 -6.354 RESID 251 (M): CA 53.694 53.694 54.885 -1.191 RESID 251 (M): CB 33.330 33.330 29.476 3.854 RESID 251 (M): H 8.299 8.299 8.565 -0.266 RESID 252 (V): N 124.530 124.530 118.913 5.617 RESID 252 (V): HA 4.195 4.195 3.773 0.422 RESID 252 (V): C 169.724 169.724 176.307 -6.583 RESID 252 (V): CA 61.806 61.806 65.552 -3.746 RESID 252 (V): CB 34.563 34.563 32.091 2.472 RESID 252 (V): H 8.914 8.914 8.424 0.490 RESID 253 (E): N 126.297 126.297 116.594 9.703 RESID 253 (E): HA 3.767 3.767 4.406 -0.639 RESID 253 (E): C 169.872 169.872 177.355 -7.483 RESID 253 (E): CA 57.355 57.355 57.906 -0.551 RESID 253 (E): CB 27.203 27.203 29.720 -2.517 RESID 253 (E): H 9.482 9.482 8.734 0.748 RESID 254 (R): N 107.598 107.598 118.931 -11.333 RESID 254 (R): HA 3.707 3.707 4.130 -0.423 RESID 254 (R): C 169.235 169.235 176.915 -7.680 RESID 254 (R): CA 58.105 58.105 57.254 0.851 RESID 254 (R): CB 27.337 27.337 30.136 -2.799 RESID 254 (R): H 8.651 8.651 8.070 0.581 RESID 255 (K): N 118.768 118.768 115.532 3.236 RESID 255 (K): HA 4.674 4.674 3.841 0.833 RESID 255 (K): C 169.604 169.604 175.791 -6.187 RESID 255 (K): CA 54.743 54.743 58.730 -3.987 RESID 255 (K): CB 36.392 36.392 30.662 5.730 RESID 255 (K): H 7.718 7.718 8.377 -0.659 RESID 256 (A): N 126.745 126.745 123.685 3.060 RESID 256 (A): HA 4.321 4.321 4.346 -0.025 RESID 256 (A): C 173.062 173.062 177.021 -3.959 RESID 256 (A): CA 53.341 53.341 51.724 1.617 RESID 256 (A): CB 18.347 18.347 19.741 -1.393 RESID 256 (A): H 8.762 8.762 7.716 1.046 RESID 257 (L): N 125.939 125.939 123.972 1.967 RESID 257 (L): HA 4.180 4.180 4.370 -0.190 RESID 257 (L): C 169.604 169.604 176.112 -6.508 RESID 257 (L): CA 55.245 55.245 54.395 0.850 RESID 257 (L): CB 43.351 43.351 41.883 1.468 RESID 257 (L): H 8.397 8.397 8.184 0.213 RESID 258 (D): N 126.703 126.703 123.747 2.956 RESID 258 (D): HA 4.755 4.755 4.920 -0.165 RESID 258 (D): C 169.936 169.936 176.561 -6.625 RESID 258 (D): CA 52.370 52.370 53.596 -1.226 RESID 258 (D): CB 39.456 39.456 41.981 -2.525 RESID 258 (D): H 8.766 8.766 8.654 0.112 RESID 259 (L): N 125.336 125.336 121.860 3.476 RESID 259 (L): HA 3.981 3.981 4.222 -0.241 RESID 259 (L): C 172.352 172.352 177.469 -5.117 RESID 259 (L): CA 57.778 57.778 57.558 0.220 RESID 259 (L): CB 43.209 43.209 41.798 1.411 RESID 259 (L): H 8.116 8.116 8.251 -0.135 RESID 260 (Y): N 117.813 117.813 119.529 -1.716 RESID 260 (Y): HA 3.682 3.682 4.232 -0.550 RESID 260 (Y): C 171.089 171.089 177.640 -6.551 RESID 260 (Y): CA 61.747 61.747 61.882 -0.135 RESID 260 (Y): CB 38.406 38.406 37.944 0.462 RESID 260 (Y): H 8.477 8.477 8.447 0.030 RESID 261 (T): N 118.866 118.866 113.622 5.244 RESID 261 (T): HA 3.827 3.827 3.738 0.089 RESID 261 (T): C 169.604 169.604 176.319 -6.715 RESID 261 (T): CA 67.637 67.637 64.900 2.737 RESID 261 (T): CB 67.215 67.215 68.410 -1.195 RESID 261 (T): H 7.916 7.916 7.870 0.046 RESID 262 (L): N 120.913 120.913 122.556 -1.643 RESID 262 (L): HA 4.379 4.379 3.980 0.399 RESID 262 (L): C 171.467 171.467 178.031 -6.564 RESID 262 (L): CA 58.716 58.716 58.499 0.217 RESID 262 (L): CB 42.050 42.050 42.069 -0.019 RESID 262 (L): H 8.140 8.140 7.636 0.504 RESID 263 (H): N 116.373 116.373 116.705 -0.332 RESID 263 (H): HA 4.489 4.489 4.477 0.012 RESID 263 (H): C 171.098 171.098 177.456 -6.358 RESID 263 (H): CA 60.910 60.910 58.039 2.871 RESID 263 (H): CB 30.350 30.350 29.050 1.300 RESID 263 (H): H 8.079 8.079 8.530 -0.451 RESID 264 (R): N 119.190 119.190 120.303 -1.113 RESID 264 (R): HA 3.564 3.564 3.930 -0.366 RESID 264 (R): C 173.763 173.763 178.219 -4.456 RESID 264 (R): CA 59.263 59.263 59.416 -0.153 RESID 264 (R): CB 29.798 29.798 29.849 -0.051 RESID 264 (R): H 8.242 8.242 6.978 1.264 RESID 265 (I): N 119.519 119.519 119.753 -0.234 RESID 265 (I): HA 3.510 3.510 3.601 -0.091 RESID 265 (I): C 172.260 172.260 177.713 -5.453 RESID 265 (I): CA 64.922 64.922 65.394 -0.472 RESID 265 (I): CB 37.464 37.464 37.736 -0.272 RESID 265 (I): H 8.680 8.680 8.059 0.621 RESID 266 (V): N 119.176 119.176 118.734 0.442 RESID 266 (V): HA 3.055 3.055 3.401 -0.346 RESID 266 (V): C 173.616 173.616 178.300 -4.684 RESID 266 (V): CA 66.994 66.994 65.864 1.130 RESID 266 (V): CB 30.737 30.737 30.227 0.510 RESID 266 (V): H 8.173 8.173 7.508 0.665 RESID 267 (Q): N 118.481 118.481 119.245 -0.764 RESID 267 (Q): HA 3.680 3.680 4.005 -0.325 RESID 267 (Q): C 171.080 171.080 178.141 -7.061 RESID 267 (Q): CA 59.044 59.044 58.818 0.226 RESID 267 (Q): CB 27.370 27.370 28.643 -1.273 RESID 267 (Q): H 8.205 8.205 7.668 0.537 RESID 268 (E): N 122.392 122.392 117.909 4.483 RESID 268 (E): HA 3.915 3.915 4.083 -0.168 RESID 268 (E): C 173.145 173.145 178.726 -5.581 RESID 268 (E): CA 59.541 59.541 57.925 1.616 RESID 268 (E): CB 29.541 29.541 29.160 0.381 RESID 268 (E): H 8.096 8.096 8.095 0.001 RESID 269 (E): N 116.107 116.107 116.967 -0.860 RESID 269 (E): HA 4.172 4.172 4.170 0.002 RESID 269 (E): C 170.075 170.075 177.616 -7.541 RESID 269 (E): CA 55.508 55.508 57.390 -1.882 RESID 269 (E): CB 28.751 28.751 30.253 -1.502 RESID 269 (E): H 7.553 7.553 8.051 -0.498 RESID 270 (G): N 104.662 104.662 103.810 0.852 RESID 270 (G): C 169.549 169.549 173.778 -4.229 RESID 270 (G): CA 44.657 44.657 44.728 -0.071 RESID 270 (G): H 7.465 7.465 7.377 0.088 RESID 271 (G): N 109.997 109.997 107.347 2.650 RESID 271 (G): C 168.682 168.682 173.561 -4.879 RESID 271 (G): CA 43.366 43.366 44.675 -1.309 RESID 271 (G): H 8.552 8.552 7.816 0.736 RESID 272 (M): N 122.785 122.785 120.420 2.365 RESID 272 (M): HA 3.193 3.193 4.185 -0.992 RESID 272 (M): C 171.430 171.430 177.392 -5.962 RESID 272 (M): CA 60.454 60.454 58.360 2.094 RESID 272 (M): CB 33.272 33.272 31.965 1.307 RESID 272 (M): H 9.315 9.315 8.631 0.684 RESID 273 (E): N 117.923 117.923 117.561 0.362 RESID 273 (E): HA 3.996 3.996 4.172 -0.176 RESID 273 (E): C 173.920 173.920 179.026 -5.106 RESID 273 (E): CA 60.317 60.317 59.349 0.968 RESID 273 (E): CB 28.529 28.529 27.758 0.771 RESID 273 (E): H 8.965 8.965 8.761 0.204 RESID 274 (Q): N 120.947 120.947 118.964 1.983 RESID 274 (Q): HA 3.715 3.715 4.087 -0.372 RESID 274 (Q): C 172.048 172.048 177.937 -5.889 RESID 274 (Q): CA 58.606 58.606 59.060 -0.454 RESID 274 (Q): CB 28.441 28.441 28.162 0.279 RESID 274 (Q): H 8.502 8.502 8.346 0.156 RESID 275 (T): N 116.860 116.860 115.874 0.986 RESID 275 (T): HA 3.426 3.426 3.850 -0.424 RESID 275 (T): C 171.172 171.172 176.353 -5.181 RESID 275 (T): CA 67.372 67.372 66.597 0.774 RESID 275 (T): CB 66.884 66.884 67.645 -0.761 RESID 275 (T): H 7.837 7.837 8.087 -0.250 RESID 276 (T): N 118.811 118.811 117.788 1.023 RESID 276 (T): HA 4.239 4.239 4.415 -0.176 RESID 276 (T): C 172.362 172.362 176.457 -4.095 RESID 276 (T): CA 66.534 66.534 66.796 -0.262 RESID 276 (T): CB 68.755 68.755 68.890 -0.135 RESID 276 (T): H 8.300 8.300 8.035 0.265 RESID 277 (K): N 125.636 125.636 120.902 4.734 RESID 277 (K): HA 3.974 3.974 4.148 -0.174 RESID 277 (K): C 172.352 172.352 178.456 -6.104 RESID 277 (K): CA 60.096 60.096 58.940 1.156 RESID 277 (K): CB 32.613 32.613 32.472 0.141 RESID 277 (K): H 8.894 8.894 7.571 1.323 RESID 278 (D): N 115.675 115.675 117.034 -1.359 RESID 278 (D): HA 4.726 4.726 4.688 0.038 RESID 278 (D): C 169.060 169.060 175.698 -6.638 RESID 278 (D): CA 54.301 54.301 54.990 -0.689 RESID 278 (D): CB 40.229 40.229 41.024 -0.795 RESID 278 (D): H 8.205 8.205 8.144 0.061 RESID 279 (R): N 117.481 117.481 114.877 2.604 RESID 279 (R): HA 4.261 4.261 4.066 0.195 RESID 279 (R): C 171.937 171.937 176.418 -4.481 RESID 279 (R): CA 57.171 57.171 57.294 -0.123 RESID 279 (R): CB 26.583 26.583 27.876 -1.293 RESID 279 (R): H 7.860 7.860 7.422 0.438 RESID 280 (K): N 114.580 114.580 118.622 -4.042 RESID 280 (K): HA 4.763 4.763 4.161 0.602 RESID 280 (K): C 171.522 171.522 177.487 -5.965 RESID 280 (K): CA 55.736 55.736 57.764 -2.028 RESID 280 (K): CB 33.772 33.772 31.429 2.343 RESID 280 (K): H 8.639 8.639 7.827 0.812 RESID 281 (W): N 121.950 121.950 120.923 1.027 RESID 281 (W): HA 3.907 3.907 4.199 -0.292 RESID 281 (W): C 172.813 172.813 177.697 -4.884 RESID 281 (W): CA 62.138 62.138 60.538 1.600 RESID 281 (W): CB 27.205 27.205 28.931 -1.726 RESID 281 (W): H 8.054 8.054 7.725 0.329 RESID 282 (A): N 121.291 121.291 121.263 0.028 RESID 282 (A): HA 4.254 4.254 4.241 0.013 RESID 282 (A): C 174.169 174.169 179.507 -5.338 RESID 282 (A): CA 55.165 55.165 54.884 0.281 RESID 282 (A): CB 17.947 17.947 18.296 -0.349 RESID 282 (A): H 8.646 8.646 7.694 0.952 RESID 283 (K): N 121.568 121.568 118.095 3.473 RESID 283 (K): HA 4.069 4.069 4.058 0.011 RESID 283 (K): C 173.588 173.588 178.913 -5.325 RESID 283 (K): CA 59.157 59.157 59.335 -0.178 RESID 283 (K): CB 32.282 32.282 32.109 0.173 RESID 283 (K): H 7.377 7.377 7.923 -0.546 RESID 284 (V): N 120.437 120.437 119.903 0.534 RESID 284 (V): HA 3.243 3.243 3.670 -0.427 RESID 284 (V): C 171.818 171.818 177.971 -6.153 RESID 284 (V): CA 67.104 67.104 65.980 1.124 RESID 284 (V): CB 31.233 31.233 30.933 0.300 RESID 284 (V): H 7.910 7.910 7.814 0.096 RESID 285 (A): N 119.442 119.442 121.903 -2.461 RESID 285 (A): HA 4.025 4.025 3.689 0.336 RESID 285 (A): C 173.726 173.726 178.968 -5.242 RESID 285 (A): CA 55.736 55.736 55.492 0.244 RESID 285 (A): CB 18.458 18.458 18.203 0.256 RESID 285 (A): H 8.114 8.114 8.058 0.056 RESID 286 (N): N 117.215 117.215 116.345 0.870 RESID 286 (N): HA 4.578 4.578 4.518 0.060 RESID 286 (N): C 174.575 174.575 177.847 -3.272 RESID 286 (N): CA 56.729 56.729 56.033 0.696 RESID 286 (N): CB 39.401 39.401 38.675 0.726 RESID 286 (N): H 8.245 8.245 7.963 0.282 RESID 287 (R): N 121.814 121.814 119.936 1.878 RESID 287 (R): HA 4.066 4.066 4.134 -0.068 RESID 287 (R): C 172.528 172.528 178.442 -5.914 RESID 287 (R): CA 59.916 59.916 58.293 1.623 RESID 287 (R): CB 30.180 30.180 30.240 -0.060 RESID 287 (R): H 8.750 8.750 8.242 0.508 RESID 288 (M): N 117.248 117.248 116.687 0.561 RESID 288 (M): HA 4.176 4.176 4.671 -0.495 RESID 288 (M): C 168.313 168.313 175.038 -6.725 RESID 288 (M): CA 56.453 56.453 54.592 1.861 RESID 288 (M): CB 33.441 33.441 32.028 1.413 RESID 288 (M): H 7.774 7.774 7.721 0.053 RESID 289 (Q): N 110.683 110.683 112.937 -2.254 RESID 289 (Q): HA 3.892 3.892 3.900 -0.008 RESID 289 (Q): C 170.075 170.075 175.322 -5.247 RESID 289 (Q): CA 57.138 57.138 56.764 0.374 RESID 289 (Q): CB 25.218 25.218 25.900 -0.682 RESID 289 (Q): H 7.901 7.901 7.512 0.389 RESID 290 (Y): N 118.584 118.584 119.727 -1.143 RESID 290 (Y): HA 4.894 4.894 4.368 0.526 RESID 290 (Y): CA 56.910 56.910 58.874 -1.964 RESID 290 (Y): CB 37.918 37.918 38.036 -0.118 RESID 290 (Y): H 7.913 7.913 8.086 -0.173 RESID 291 (P): HA 4.510 4.510 4.301 0.209 RESID 291 (P): C 171.615 171.615 176.728 -5.113 RESID 291 (P): CA 63.043 63.043 64.664 -1.621 RESID 291 (P): CB 32.131 32.131 32.257 -0.126 RESID 292 (S): N 117.068 117.068 110.857 6.211 RESID 292 (S): HA 4.740 4.740 4.789 -0.049 RESID 292 (S): CA 58.109 58.109 56.177 1.932 RESID 292 (S): CB 62.617 62.617 64.882 -2.264 RESID 292 (S): H 8.594 8.594 7.685 0.909 RESID 294 (K): HA 4.224 4.224 3.996 0.228 RESID 294 (K): C 172.565 172.565 178.463 -5.898 RESID 294 (K): CA 58.109 58.109 59.282 -1.173 RESID 294 (K): CB 32.392 32.392 32.283 0.109 RESID 295 (S): N 113.901 113.901 114.477 -0.576 RESID 295 (S): HA 3.892 3.892 4.291 -0.399 RESID 295 (S): C 175.027 175.027 176.570 -1.543 RESID 295 (S): CA 59.599 59.599 61.063 -1.464 RESID 295 (S): CB 62.579 62.579 63.012 -0.433 RESID 295 (S): H 8.223 8.223 7.846 0.377 RESID 296 (V): N 122.443 122.443 119.747 2.696 RESID 296 (V): HA 3.760 3.760 3.910 -0.150 RESID 296 (V): C 172.288 172.288 177.788 -5.500 RESID 296 (V): CA 65.247 65.247 64.567 0.680 RESID 296 (V): CB 31.564 31.564 30.741 0.823 RESID 296 (V): H 8.093 8.093 8.022 0.071 RESID 297 (G): N 109.331 109.331 108.864 0.467 RESID 297 (G): C 168.811 168.811 175.309 -6.498 RESID 297 (G): CA 48.286 48.286 47.595 0.691 RESID 297 (G): H 8.725 8.725 7.953 0.772 RESID 298 (A): N 121.568 121.568 123.565 -1.997 RESID 298 (A): HA 3.856 3.856 4.106 -0.250 RESID 298 (A): C 175.091 175.091 179.834 -4.743 RESID 298 (A): CA 54.687 54.687 54.787 -0.100 RESID 298 (A): CB 18.016 18.016 18.203 -0.187 RESID 298 (A): H 7.739 7.739 7.667 0.072 RESID 299 (T): N 118.554 118.554 116.214 2.340 RESID 299 (T): HA 3.750 3.750 3.983 -0.233 RESID 299 (T): C 169.743 169.743 176.977 -7.234 RESID 299 (T): CA 66.001 66.001 66.584 -0.583 RESID 299 (T): CB 68.374 68.374 68.600 -0.226 RESID 299 (T): H 7.697 7.697 7.709 -0.012 RESID 300 (L): N 120.264 120.264 122.650 -2.386 RESID 300 (L): HA 3.900 3.900 4.126 -0.226 RESID 300 (L): C 171.854 171.854 178.746 -6.892 RESID 300 (L): CA 58.385 58.385 57.759 0.626 RESID 300 (L): CB 41.183 41.183 41.566 -0.383 RESID 300 (L): H 8.235 8.235 8.179 0.056 RESID 301 (K): N 120.637 120.637 118.912 1.725 RESID 301 (K): HA 1.850 1.850 2.616 -0.766 RESID 301 (K): C 171.753 171.753 178.335 -6.582 RESID 301 (K): CA 58.495 58.495 59.206 -0.711 RESID 301 (K): CB 32.464 32.464 31.517 0.947 RESID 301 (K): H 7.562 7.562 7.480 0.082 RESID 302 (A): N 118.934 118.934 120.764 -1.830 RESID 302 (A): HA 4.040 4.040 3.856 0.184 RESID 302 (A): C 175.691 175.691 179.307 -3.616 RESID 302 (A): CA 54.687 54.687 54.998 -0.311 RESID 302 (A): CB 17.685 17.685 18.263 -0.578 RESID 302 (A): H 7.042 7.042 7.542 -0.500 RESID 303 (H): N 115.831 115.831 117.611 -1.780 RESID 303 (H): HA 4.748 4.748 4.126 0.622 RESID 303 (H): C 172.906 172.906 177.734 -4.828 RESID 303 (H): CA 58.716 58.716 60.300 -1.584 RESID 303 (H): CB 31.078 31.078 29.614 1.464 RESID 303 (H): H 7.970 7.970 7.691 0.279 RESID 304 (Y): N 122.513 122.513 118.051 4.462 RESID 304 (Y): HA 3.789 3.789 4.274 -0.485 RESID 304 (Y): C 174.372 174.372 177.808 -3.436 RESID 304 (Y): CA 63.020 63.020 61.537 1.483 RESID 304 (Y): CB 39.897 39.897 38.687 1.210 RESID 304 (Y): H 9.226 9.226 7.700 1.526 RESID 305 (E): N 119.209 119.209 118.846 0.363 RESID 305 (E): HA 4.055 4.055 4.063 -0.008 RESID 305 (E): C 172.435 172.435 179.414 -6.979 RESID 305 (E): CA 59.875 59.875 59.959 -0.084 RESID 305 (E): CB 30.225 30.225 29.281 0.944 RESID 305 (E): H 8.955 8.955 8.456 0.499 RESID 306 (R): N 115.344 115.344 117.668 -2.324 RESID 306 (R): HA 4.353 4.353 4.224 0.129 RESID 306 (R): C 172.076 172.076 178.396 -6.320 RESID 306 (R): CA 58.661 58.661 58.878 -0.217 RESID 306 (R): CB 31.951 31.951 29.826 2.125 RESID 306 (R): H 7.963 7.963 7.969 -0.006 RESID 307 (I): N 113.560 113.560 117.969 -4.409 RESID 307 (I): HA 4.272 4.272 4.446 -0.174 RESID 307 (I): C 171.301 171.301 176.928 -5.627 RESID 307 (I): CA 64.037 64.037 63.408 0.629 RESID 307 (I): CB 40.427 40.427 38.930 1.497 RESID 307 (I): H 8.483 8.483 7.442 1.041 RESID 308 (L): N 116.991 116.991 121.417 -4.426 RESID 308 (L): HA 4.615 4.615 4.327 0.288 RESID 308 (L): C 173.053 173.053 178.026 -4.973 RESID 308 (L): CA 56.453 56.453 57.644 -1.191 RESID 308 (L): CB 43.376 43.376 42.574 0.802 RESID 308 (L): H 7.531 7.531 8.523 -0.992 RESID 309 (H): N 120.003 120.003 119.633 0.370 RESID 309 (H): HA 4.895 4.895 4.430 0.465 RESID 309 (H): CA 61.036 61.036 61.309 -0.273 RESID 309 (H): CB 28.143 28.143 28.906 -0.763 RESID 309 (H): H 8.995 8.995 8.078 0.917 RESID 310 (P): HA 4.025 4.025 4.511 -0.486 RESID 310 (P): C 173.856 173.856 176.772 -2.916 RESID 310 (P): CA 59.146 59.146 64.174 -5.028 RESID 310 (P): CB 31.957 31.957 32.033 -0.076 RESID 311 (F): N 119.891 119.891 119.717 0.174 RESID 311 (F): HA 2.744 2.744 4.298 -1.554 RESID 311 (F): C 171.117 171.117 175.757 -4.640 RESID 311 (F): CA 59.448 59.448 57.856 1.591 RESID 311 (F): CB 38.849 38.849 40.295 -1.446 RESID 311 (F): H 7.967 7.967 7.535 0.432 RESID 312 (E): N 122.354 122.354 120.531 1.823 RESID 312 (E): HA 3.739 3.739 4.118 -0.379 RESID 312 (E): C 173.588 173.588 178.156 -4.568 RESID 312 (E): CA 58.882 58.882 57.945 0.937 RESID 312 (E): CB 28.936 28.936 28.012 0.924 RESID 312 (E): H 8.248 8.248 8.427 -0.179 RESID 313 (V): N 119.330 119.330 119.204 0.126 RESID 313 (V): HA 3.575 3.575 3.638 -0.063 RESID 313 (V): C 173.007 173.007 176.854 -3.847 RESID 313 (V): CA 65.614 65.614 65.506 0.108 RESID 313 (V): CB 31.895 31.895 31.382 0.513 RESID 313 (V): H 7.916 7.916 7.535 0.381 RESID 314 (Y): N 120.958 120.958 117.830 3.128 RESID 314 (Y): HA 4.179 4.179 4.102 0.077 RESID 314 (Y): C 172.122 172.122 176.817 -4.695 RESID 314 (Y): CA 60.744 60.744 59.934 0.810 RESID 314 (Y): CB 39.361 39.361 39.069 0.292 RESID 314 (Y): H 7.397 7.397 7.458 -0.061 RESID 315 (T): N 110.904 110.904 109.808 1.096 RESID 315 (T): HA 3.715 3.715 3.853 -0.138 RESID 315 (T): C 170.111 170.111 175.354 -5.243 RESID 315 (T): CA 63.885 63.885 63.305 0.580 RESID 315 (T): CB 69.201 69.201 69.382 -0.182 RESID 315 (T): H 7.851 7.851 7.284 0.567 RESID 316 (S): N 116.462 116.462 117.823 -1.361 RESID 316 (S): HA 4.261 4.261 4.336 -0.075 RESID 316 (S): C 169.678 169.678 175.062 -5.384 RESID 316 (S): CA 59.971 59.971 58.312 1.659 RESID 316 (S): CB 63.498 63.498 63.345 0.153 RESID 316 (S): H 7.668 7.668 7.650 0.018 RESID 317 (G): N 109.331 109.331 113.928 -4.597 RESID 317 (G): C 168.452 168.452 174.357 -5.905 RESID 317 (G): CA 45.471 45.471 44.782 0.689 RESID 317 (G): H 7.915 7.915 8.561 -0.646 RESID 318 (K): N 120.383 120.383 121.037 -0.654 RESID 318 (K): HA 4.313 4.313 4.647 -0.334 RESID 318 (K): C 170.333 170.333 175.436 -5.103 RESID 318 (K): CA 56.053 56.053 55.530 0.523 RESID 318 (K): CB 33.275 33.275 34.622 -1.347 RESID 318 (K): H 7.667 7.667 7.528 0.139 RESID 319 (V): N 121.568 121.568 117.297 4.271 RESID 319 (V): HA 4.077 4.077 4.493 -0.416 RESID 319 (V): C 169.632 169.632 175.798 -6.166 RESID 319 (V): CA 62.560 62.560 61.599 0.961 RESID 319 (V): CB 32.889 32.889 32.871 0.018 RESID 319 (V): H 8.065 8.065 8.116 -0.051 N HA C CA CB H RESID 216 (V): 4.751 0.055 -5.406 -1.157 0.749 0.101 RESID 217 (Q): 4.687 -0.056 -5.932 -0.534 0.609 -0.077 RESID 218 (R): 3.212 -0.318 -3.855 0.936 -1.257 0.977 RESID 219 (L): 2.382 -0.258 -4.891 1.017 -0.594 -0.020 RESID 220 (N): 1.039 -0.287 -3.392 1.374 -2.272 -0.215 RESID 221 (E): 2.601 -0.365 -4.079 1.967 -0.259 -0.084 RESID 222 (L): -1.097 -0.108 -3.611 1.220 -0.934 0.399 RESID 223 (E): 0.100 0.003 -2.654 1.363 0.571 0.085 RESID 224 (A): -3.465 -0.462 -1.600 2.845 -2.259 0.608 RESID 225 (K): -4.892 -0.415 -2.363 2.396 -0.559 -0.303 RESID 226 (T): -1.442 0.012 -4.865 2.472 -0.180 -0.498 RESID 227 (R): -2.629 -0.010 -4.801 -0.103 -0.263 -0.507 RESID 228 (V): -0.273 0.093 -4.314 0.983 0.829 -0.360 RESID 229 (K): 3.442 -0.480 -6.094 0.610 0.656 0.232 RESID 230 (L): 1.734 -0.350 -4.086 2.874 0.684 0.618 RESID 231 (N): -1.791 0.218 -5.405 -0.758 0.369 0.821 RESID 232 (F): 5.090 0.051 -7.297 0.650 1.605 0.680 RESID 233 (L): -0.612 0.033 -6.570 -0.564 0.377 0.554 RESID 234 (D): -0.225 0.009 -6.043 -0.313 0.981 0.235 RESID 235 (Q): -1.020 -0.015 -4.957 0.086 -0.414 -0.055 RESID 236 (I): 0.499 -0.471 -5.290 1.174 -0.868 0.535 RESID 237 (A): 1.043 0.140 -3.825 0.514 0.071 -0.145 RESID 238 (K): -0.114 -0.035 -4.902 0.411 0.087 0.699 RESID 239 (F): 0.057 -0.215 -5.672 0.048 -0.358 0.472 RESID 240 (W): 0.992 -0.203 -5.019 0.358 -0.602 -0.253 RESID 241 (E): 2.293 0.107 -2.301 0.469 0.265 0.359 RESID 242 (L): 3.706 -0.000 -5.151 0.969 -0.480 0.645 RESID 243 (Q): -1.926 -0.142 -5.709 -1.086 -0.998 -0.100 RESID 244 (G): -1.570 ----- -4.204 0.435 ----- -0.268 RESID 245 (S): 0.500 0.516 -6.709 -2.510 0.807 -0.369 RESID 246 (S): -1.607 -0.157 -5.084 -0.126 0.485 0.139 RESID 247 (L): -1.692 -0.331 -6.729 1.904 -0.410 0.549 RESID 248 (K): 6.486 0.488 -4.741 -2.591 1.948 -0.239 RESID 249 (I): 6.994 -0.405 ----- 2.476 0.615 0.574 RESID 250 (P): ----- -0.053 -7.953 0.591 -0.530 ----- RESID 251 (M): 2.749 0.636 -6.354 -1.191 3.854 -0.266 RESID 252 (V): 5.617 0.422 -6.583 -3.746 2.472 0.490 RESID 253 (E): 9.703 -0.639 -7.483 -0.551 -2.517 0.748 RESID 254 (R): -11.333 -0.423 -7.680 0.851 -2.799 0.581 RESID 255 (K): 3.236 0.833 -6.187 -3.987 5.730 -0.659 RESID 256 (A): 3.060 -0.025 -3.959 1.617 -1.393 1.046 RESID 257 (L): 1.967 -0.190 -6.508 0.850 1.468 0.213 RESID 258 (D): 2.956 -0.165 -6.625 -1.226 -2.525 0.112 RESID 259 (L): 3.476 -0.241 -5.117 0.220 1.411 -0.135 RESID 260 (Y): -1.716 -0.550 -6.551 -0.135 0.462 0.030 RESID 261 (T): 5.244 0.089 -6.715 2.737 -1.195 0.046 RESID 262 (L): -1.643 0.399 -6.564 0.217 -0.019 0.504 RESID 263 (H): -0.332 0.012 -6.358 2.871 1.300 -0.451 RESID 264 (R): -1.113 -0.366 -4.456 -0.153 -0.051 1.264 RESID 265 (I): -0.234 -0.091 -5.453 -0.472 -0.272 0.621 RESID 266 (V): 0.442 -0.346 -4.684 1.130 0.510 0.665 RESID 267 (Q): -0.764 -0.325 -7.061 0.226 -1.273 0.537 RESID 268 (E): 4.483 -0.168 -5.581 1.616 0.381 0.001 RESID 269 (E): -0.860 0.002 -7.541 -1.882 -1.502 -0.498 RESID 270 (G): 0.852 ----- -4.229 -0.071 ----- 0.088 RESID 271 (G): 2.650 ----- -4.879 -1.309 ----- 0.736 RESID 272 (M): 2.365 -0.992 -5.962 2.094 1.307 0.684 RESID 273 (E): 0.362 -0.176 -5.106 0.968 0.771 0.204 RESID 274 (Q): 1.983 -0.372 -5.889 -0.454 0.279 0.156 RESID 275 (T): 0.986 -0.424 -5.181 0.774 -0.761 -0.250 RESID 276 (T): 1.023 -0.176 -4.095 -0.262 -0.135 0.265 RESID 277 (K): 4.734 -0.174 -6.104 1.156 0.141 1.323 RESID 278 (D): -1.359 0.038 -6.638 -0.689 -0.795 0.061 RESID 279 (R): 2.604 0.195 -4.481 -0.123 -1.293 0.438 RESID 280 (K): -4.042 0.602 -5.965 -2.028 2.343 0.812 RESID 281 (W): 1.027 -0.292 -4.884 1.600 -1.726 0.329 RESID 282 (A): 0.028 0.013 -5.338 0.281 -0.349 0.952 RESID 283 (K): 3.473 0.011 -5.325 -0.178 0.173 -0.546 RESID 284 (V): 0.534 -0.427 -6.153 1.124 0.300 0.096 RESID 285 (A): -2.461 0.336 -5.242 0.244 0.256 0.056 RESID 286 (N): 0.870 0.060 -3.272 0.696 0.726 0.282 RESID 287 (R): 1.878 -0.068 -5.914 1.623 -0.060 0.508 RESID 288 (M): 0.561 -0.495 -6.725 1.861 1.413 0.053 RESID 289 (Q): -2.254 -0.008 -5.247 0.374 -0.682 0.389 RESID 290 (Y): -1.143 0.526 ----- -1.964 -0.118 -0.173 RESID 291 (P): ----- 0.209 -5.113 -1.621 -0.126 ----- RESID 292 (S): 6.211 -0.049 ----- 1.932 -2.264 0.909 RESID 294 (K): ----- 0.228 -5.898 -1.173 0.109 ----- RESID 295 (S): -0.576 -0.399 -1.543 -1.464 -0.433 0.377 RESID 296 (V): 2.696 -0.150 -5.500 0.680 0.823 0.071 RESID 297 (G): 0.467 ----- -6.498 0.691 ----- 0.772 RESID 298 (A): -1.997 -0.250 -4.743 -0.100 -0.187 0.072 RESID 299 (T): 2.340 -0.233 -7.234 -0.583 -0.226 -0.012 RESID 300 (L): -2.386 -0.226 -6.892 0.626 -0.383 0.056 RESID 301 (K): 1.725 -0.766 -6.582 -0.711 0.947 0.082 RESID 302 (A): -1.830 0.184 -3.616 -0.311 -0.578 -0.500 RESID 303 (H): -1.780 0.622 -4.828 -1.584 1.464 0.279 RESID 304 (Y): 4.462 -0.485 -3.436 1.483 1.210 1.526 RESID 305 (E): 0.363 -0.008 -6.979 -0.084 0.944 0.499 RESID 306 (R): -2.324 0.129 -6.320 -0.217 2.125 -0.006 RESID 307 (I): -4.409 -0.174 -5.627 0.629 1.497 1.041 RESID 308 (L): -4.426 0.288 -4.973 -1.191 0.802 -0.992 RESID 309 (H): 0.370 0.465 ----- -0.273 -0.763 0.917 RESID 310 (P): ----- -0.486 -2.916 -5.028 -0.076 ----- RESID 311 (F): 0.174 -1.554 -4.640 1.591 -1.446 0.432 RESID 312 (E): 1.823 -0.379 -4.568 0.937 0.924 -0.179 RESID 313 (V): 0.126 -0.063 -3.847 0.108 0.513 0.381 RESID 314 (Y): 3.128 0.077 -4.695 0.810 0.292 -0.061 RESID 315 (T): 1.096 -0.138 -5.243 0.580 -0.182 0.567 RESID 316 (S): -1.361 -0.075 -5.384 1.659 0.153 0.018 RESID 317 (G): -4.597 ----- -5.905 0.689 ----- -0.646 RESID 318 (K): -0.654 -0.334 -5.103 0.523 -1.347 0.139 RESID 319 (V): 4.271 -0.416 -6.166 0.961 0.018 -0.051 DATA CS_STAT_INFO N RMS: 3.073 ppm Count: 100 Average Difference: -0.727 +/- 3.001 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 109 Average Difference: 0.088 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 5.438 ppm Count: 100 Average Difference: 5.279 +/- 1.310 ppm DATA CS_STAT_INFO CA RMS: 1.452 ppm Count: 104 Average Difference: -0.214 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 1.277 ppm Count: 99 Average Difference: -0.099 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 100 Average Difference: -0.228 +/- 0.472 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 123.611 -1.966 RESID 215 (R): HA 4.317 4.317 4.435 -0.118 RESID 215 (R): C 171.071 171.071 176.355 -5.284 RESID 215 (R): CA 56.297 56.297 56.463 -0.166 RESID 215 (R): CB 30.757 30.757 30.487 0.270 RESID 215 (R): H 8.454 8.454 8.543 -0.089 RESID 216 (V): N 122.062 122.062 118.579 3.483 RESID 216 (V): HA 4.077 4.077 3.703 0.374 RESID 216 (V): C 170.453 170.453 175.102 -4.649 RESID 216 (V): CA 62.586 62.586 62.606 -0.020 RESID 216 (V): CB 32.944 32.944 30.198 2.746 RESID 216 (V): H 8.260 8.260 8.649 -0.389 RESID 217 (Q): N 124.542 124.542 122.310 2.232 RESID 217 (Q): HA 4.313 4.313 4.569 -0.256 RESID 217 (Q): C 170.333 170.333 175.148 -4.815 RESID 217 (Q): CA 55.957 55.957 54.889 1.068 RESID 217 (Q): CB 29.771 29.771 30.370 -0.600 RESID 217 (Q): H 8.472 8.472 8.227 0.245 RESID 218 (R): N 122.742 122.742 120.766 1.976 RESID 218 (R): HA 4.320 4.320 4.010 0.310 RESID 218 (R): C 170.932 170.932 176.441 -5.509 RESID 218 (R): CA 56.180 56.180 56.029 0.151 RESID 218 (R): CB 30.737 30.737 29.464 1.273 RESID 218 (R): H 8.433 8.433 8.659 -0.226 RESID 219 (L): N 123.164 123.164 119.737 3.427 RESID 219 (L): HA 4.299 4.299 3.905 0.394 RESID 219 (L): C 171.956 171.956 176.573 -4.617 RESID 219 (L): CA 56.018 56.018 55.984 0.034 RESID 219 (L): CB 42.167 42.167 41.417 0.750 RESID 219 (L): H 8.339 8.339 8.722 -0.383 RESID 220 (N): N 119.025 119.025 116.845 2.180 RESID 220 (N): HA 4.623 4.623 4.432 0.191 RESID 220 (N): C 170.314 170.314 175.713 -5.399 RESID 220 (N): CA 53.804 53.804 53.331 0.473 RESID 220 (N): CB 38.545 38.545 39.246 -0.701 RESID 220 (N): H 8.541 8.541 7.883 0.658 RESID 221 (E): N 121.112 121.112 125.428 -4.316 RESID 221 (E): HA 4.176 4.176 4.142 0.034 RESID 221 (E): C 171.882 171.882 176.965 -5.083 RESID 221 (E): CA 58.212 58.212 58.242 -0.030 RESID 221 (E): CB 29.971 29.971 30.013 -0.042 RESID 221 (E): H 8.380 8.380 8.923 -0.543 RESID 222 (L): N 121.204 121.204 119.366 1.838 RESID 222 (L): HA 4.224 4.224 4.337 -0.113 RESID 222 (L): C 173.228 173.228 177.020 -3.792 RESID 222 (L): CA 56.860 56.860 55.172 1.688 RESID 222 (L): CB 42.070 42.070 42.545 -0.475 RESID 222 (L): H 8.114 8.114 7.742 0.372 RESID 223 (E): N 121.068 121.068 119.384 1.684 RESID 223 (E): HA 4.164 4.164 4.456 -0.292 RESID 223 (E): C 172.352 172.352 175.251 -2.899 RESID 223 (E): CA 58.261 58.261 55.803 2.458 RESID 223 (E): CB 29.909 29.909 30.754 -0.845 RESID 223 (E): H 8.301 8.301 8.278 0.023 RESID 224 (A): N 123.492 123.492 127.903 -4.411 RESID 224 (A): HA 4.136 4.136 4.561 -0.425 RESID 224 (A): C 173.892 173.892 177.920 -4.028 RESID 224 (A): CA 54.749 54.749 51.296 3.453 RESID 224 (A): CB 18.823 18.823 18.536 0.287 RESID 224 (A): H 8.276 8.276 8.581 -0.305 RESID 225 (K): N 117.881 117.881 120.842 -2.961 RESID 225 (K): HA 4.151 4.151 4.274 -0.123 RESID 225 (K): C 172.906 172.906 175.893 -2.987 RESID 225 (K): CA 58.330 58.330 56.209 2.121 RESID 225 (K): CB 32.392 32.392 30.128 2.264 RESID 225 (K): H 8.203 8.203 8.786 -0.583 RESID 226 (T): N 115.404 115.404 111.778 3.626 RESID 226 (T): HA 4.003 4.003 4.490 -0.487 RESID 226 (T): C 169.899 169.899 173.860 -3.961 RESID 226 (T): CA 65.118 65.118 60.338 4.780 RESID 226 (T): CB 69.153 69.153 70.776 -1.623 RESID 226 (T): H 7.959 7.959 7.495 0.464 RESID 227 (R): N 121.500 121.500 120.986 0.514 RESID 227 (R): HA 4.033 4.033 4.328 -0.295 RESID 227 (R): C 172.371 172.371 177.695 -5.324 RESID 227 (R): CA 58.826 58.826 57.166 1.660 RESID 227 (R): CB 29.964 29.964 31.329 -1.365 RESID 227 (R): H 8.145 8.145 8.408 -0.263 RESID 228 (V): N 118.424 118.424 120.310 -1.886 RESID 228 (V): HA 3.789 3.789 3.746 0.043 RESID 228 (V): C 172.675 172.675 177.054 -4.379 RESID 228 (V): CA 65.835 65.835 64.517 1.318 RESID 228 (V): CB 31.967 31.967 31.444 0.523 RESID 228 (V): H 7.693 7.693 8.023 -0.330 RESID 229 (K): N 121.690 121.690 118.799 2.891 RESID 229 (K): HA 3.388 3.388 3.998 -0.610 RESID 229 (K): C 172.426 172.426 178.779 -6.353 RESID 229 (K): CA 59.579 59.579 58.813 0.766 RESID 229 (K): CB 32.353 32.353 31.604 0.749 RESID 229 (K): H 7.452 7.452 7.898 -0.446 RESID 230 (L): N 118.811 118.811 118.860 -0.049 RESID 230 (L): HA 4.081 4.081 4.328 -0.247 RESID 230 (L): C 174.169 174.169 177.689 -3.520 RESID 230 (L): CA 57.723 57.723 55.401 2.322 RESID 230 (L): CB 41.559 41.559 40.647 0.912 RESID 230 (L): H 8.124 8.124 7.857 0.267 RESID 231 (N): N 118.210 118.210 119.661 -1.451 RESID 231 (N): HA 4.541 4.541 4.273 0.268 RESID 231 (N): C 171.633 171.633 176.797 -5.164 RESID 231 (N): CA 55.957 55.957 56.340 -0.383 RESID 231 (N): CB 38.407 38.407 38.259 0.148 RESID 231 (N): H 8.471 8.471 7.662 0.809 RESID 232 (F): N 121.787 121.787 117.573 4.214 RESID 232 (F): HA 4.276 4.276 4.273 0.003 RESID 232 (F): C 170.536 170.536 178.072 -7.536 RESID 232 (F): CA 61.899 61.899 61.440 0.459 RESID 232 (F): CB 39.803 39.803 38.491 1.312 RESID 232 (F): H 7.995 7.995 7.221 0.774 RESID 233 (L): N 118.634 118.634 118.603 0.031 RESID 233 (L): HA 4.062 4.062 3.992 0.070 RESID 233 (L): C 172.260 172.260 178.668 -6.408 RESID 233 (L): CA 57.447 57.447 58.007 -0.560 RESID 233 (L): CB 41.709 41.709 41.530 0.179 RESID 233 (L): H 8.301 8.301 7.978 0.323 RESID 234 (D): N 119.355 119.355 119.385 -0.030 RESID 234 (D): HA 4.431 4.431 4.403 0.028 RESID 234 (D): C 173.053 173.053 178.329 -5.276 RESID 234 (D): CA 57.505 57.505 57.602 -0.097 RESID 234 (D): CB 41.507 41.507 41.153 0.354 RESID 234 (D): H 8.186 8.186 7.995 0.191 RESID 235 (Q): N 118.273 118.273 118.418 -0.145 RESID 235 (Q): HA 4.029 4.029 4.048 -0.019 RESID 235 (Q): C 173.210 173.210 178.244 -5.034 RESID 235 (Q): CA 59.066 59.066 58.539 0.527 RESID 235 (Q): CB 28.658 28.658 28.499 0.159 RESID 235 (Q): H 7.985 7.985 8.223 -0.238 RESID 236 (I): N 119.891 119.891 119.749 0.142 RESID 236 (I): HA 3.302 3.302 3.202 0.100 RESID 236 (I): C 171.836 171.836 176.941 -5.105 RESID 236 (I): CA 63.905 63.905 62.232 1.673 RESID 236 (I): CB 36.807 36.807 37.467 -0.660 RESID 236 (I): H 7.969 7.969 7.202 0.767 RESID 237 (A): N 124.290 124.290 123.640 0.650 RESID 237 (A): HA 4.187 4.187 4.038 0.149 RESID 237 (A): C 175.257 175.257 178.967 -3.710 RESID 237 (A): CA 55.957 55.957 55.488 0.469 RESID 237 (A): CB 18.126 18.126 18.051 0.075 RESID 237 (A): H 8.202 8.202 7.906 0.296 RESID 238 (K): N 119.241 119.241 118.843 0.398 RESID 238 (K): HA 4.042 4.042 3.975 0.067 RESID 238 (K): C 173.846 173.846 178.674 -4.828 RESID 238 (K): CA 58.992 58.992 59.320 -0.328 RESID 238 (K): CB 32.298 32.298 32.265 0.033 RESID 238 (K): H 8.264 8.264 7.921 0.343 RESID 239 (F): N 119.889 119.889 119.388 0.501 RESID 239 (F): HA 3.991 3.991 4.161 -0.170 RESID 239 (F): C 171.541 171.541 176.991 -5.450 RESID 239 (F): CA 61.034 61.034 60.871 0.163 RESID 239 (F): CB 38.849 38.849 39.102 -0.253 RESID 239 (F): H 7.962 7.962 7.399 0.563 RESID 240 (W): N 119.408 119.408 117.820 1.588 RESID 240 (W): HA 4.010 4.010 4.343 -0.333 RESID 240 (W): C 173.219 173.219 178.549 -5.330 RESID 240 (W): CA 60.877 60.877 58.846 2.031 RESID 240 (W): CB 28.500 28.500 29.331 -0.831 RESID 240 (W): H 7.941 7.941 7.838 0.103 RESID 241 (E): N 121.346 121.346 118.167 3.179 RESID 241 (E): HA 4.186 4.186 4.167 0.019 RESID 241 (E): C 175.645 175.645 178.136 -2.491 RESID 241 (E): CA 59.542 59.542 58.392 1.150 RESID 241 (E): CB 29.578 29.578 28.988 0.590 RESID 241 (E): H 8.270 8.270 8.261 0.009 RESID 242 (L): N 122.138 122.138 119.349 2.789 RESID 242 (L): HA 4.062 4.062 4.178 -0.116 RESID 242 (L): C 173.182 173.182 178.292 -5.110 RESID 242 (L): CA 57.447 57.447 56.893 0.554 RESID 242 (L): CB 41.423 41.423 42.216 -0.793 RESID 242 (L): H 7.992 7.992 7.351 0.641 RESID 243 (Q): N 114.935 114.935 116.388 -1.453 RESID 243 (Q): HA 4.084 4.084 4.207 -0.123 RESID 243 (Q): C 171.024 171.024 177.430 -6.406 RESID 243 (Q): CA 54.743 54.743 56.485 -1.742 RESID 243 (Q): CB 28.419 28.419 29.828 -1.409 RESID 243 (Q): H 7.284 7.284 7.841 -0.557 RESID 244 (G): N 106.984 106.984 106.702 0.282 RESID 244 (G): C 168.719 168.719 173.090 -4.371 RESID 244 (G): CA 45.416 45.416 44.443 0.973 RESID 244 (G): H 7.880 7.880 8.209 -0.329 RESID 245 (S): N 115.512 115.512 115.377 0.135 RESID 245 (S): HA 4.748 4.748 4.160 0.588 RESID 245 (S): C 167.243 167.243 173.090 -5.847 RESID 245 (S): CA 55.630 55.630 58.463 -2.833 RESID 245 (S): CB 64.455 64.455 63.174 1.281 RESID 245 (S): H 7.967 7.967 8.371 -0.404 RESID 246 (S): N 115.591 115.591 116.210 -0.619 RESID 246 (S): HA 4.401 4.401 4.661 -0.260 RESID 246 (S): C 168.193 168.193 173.265 -5.072 RESID 246 (S): CA 58.054 58.054 57.459 0.595 RESID 246 (S): CB 64.069 64.069 63.587 0.482 RESID 246 (S): H 8.366 8.366 8.300 0.066 RESID 247 (L): N 125.274 125.274 124.454 0.820 RESID 247 (L): HA 3.959 3.959 4.146 -0.187 RESID 247 (L): C 169.743 169.743 177.042 -7.299 RESID 247 (L): CA 55.582 55.582 55.079 0.503 RESID 247 (L): CB 42.936 42.936 42.935 0.001 RESID 247 (L): H 9.053 9.053 8.025 1.028 RESID 248 (K): N 129.804 129.804 122.158 7.646 RESID 248 (K): HA 4.468 4.468 4.113 0.355 RESID 248 (K): C 169.660 169.660 174.512 -4.852 RESID 248 (K): CA 54.318 54.318 56.652 -2.334 RESID 248 (K): CB 33.226 33.226 31.716 1.510 RESID 248 (K): H 8.121 8.121 8.266 -0.145 RESID 249 (I): N 126.783 126.783 119.572 7.211 RESID 249 (I): HA 3.991 3.991 4.399 -0.408 RESID 249 (I): CA 59.083 59.083 57.642 1.441 RESID 249 (I): CB 37.635 37.635 36.934 0.702 RESID 249 (I): H 8.674 8.674 7.909 0.765 RESID 250 (P): HA 4.372 4.372 4.581 -0.209 RESID 250 (P): C 168.996 168.996 176.638 -7.642 RESID 250 (P): CA 62.193 62.193 63.478 -1.285 RESID 250 (P): CB 32.576 32.576 32.198 0.378 RESID 251 (M): N 117.438 117.438 119.072 -1.634 RESID 251 (M): HA 4.763 4.763 4.731 0.032 RESID 251 (M): C 171.144 171.144 176.396 -5.252 RESID 251 (M): CA 53.694 53.694 54.805 -1.111 RESID 251 (M): CB 33.330 33.330 31.361 1.969 RESID 251 (M): H 8.299 8.299 8.150 0.149 RESID 252 (V): N 124.530 124.530 123.398 1.132 RESID 252 (V): HA 4.195 4.195 3.943 0.252 RESID 252 (V): C 169.724 169.724 176.622 -6.898 RESID 252 (V): CA 61.806 61.806 63.206 -1.400 RESID 252 (V): CB 34.563 34.563 32.454 2.109 RESID 252 (V): H 8.914 8.914 8.372 0.542 RESID 253 (E): N 126.297 126.297 120.596 5.701 RESID 253 (E): HA 3.767 3.767 4.202 -0.435 RESID 253 (E): C 169.872 169.872 177.190 -7.318 RESID 253 (E): CA 57.355 57.355 58.141 -0.785 RESID 253 (E): CB 27.203 27.203 29.890 -2.687 RESID 253 (E): H 9.482 9.482 8.336 1.146 RESID 254 (R): N 107.598 107.598 116.350 -8.752 RESID 254 (R): HA 3.707 3.707 4.278 -0.571 RESID 254 (R): C 169.235 169.235 175.113 -5.878 RESID 254 (R): CA 58.105 58.105 55.808 2.297 RESID 254 (R): CB 27.337 27.337 30.856 -3.519 RESID 254 (R): H 8.651 8.651 7.866 0.785 RESID 255 (K): N 118.768 118.768 120.493 -1.725 RESID 255 (K): HA 4.674 4.674 4.343 0.331 RESID 255 (K): C 169.604 169.604 176.231 -6.627 RESID 255 (K): CA 54.743 54.743 55.246 -0.503 RESID 255 (K): CB 36.392 36.392 33.016 3.376 RESID 255 (K): H 7.718 7.718 7.463 0.255 RESID 256 (A): N 126.745 126.745 122.496 4.249 RESID 256 (A): HA 4.321 4.321 4.295 0.026 RESID 256 (A): C 173.062 173.062 177.563 -4.501 RESID 256 (A): CA 53.341 53.341 52.104 1.237 RESID 256 (A): CB 18.347 18.347 19.435 -1.088 RESID 256 (A): H 8.762 8.762 8.310 0.452 RESID 257 (L): N 125.939 125.939 123.183 2.756 RESID 257 (L): HA 4.180 4.180 4.199 -0.019 RESID 257 (L): C 169.604 169.604 176.290 -6.686 RESID 257 (L): CA 55.245 55.245 55.028 0.217 RESID 257 (L): CB 43.351 43.351 40.774 2.577 RESID 257 (L): H 8.397 8.397 8.517 -0.120 RESID 258 (D): N 126.703 126.703 126.008 0.695 RESID 258 (D): HA 4.755 4.755 4.942 -0.187 RESID 258 (D): C 169.936 169.936 176.112 -6.176 RESID 258 (D): CA 52.370 52.370 53.490 -1.120 RESID 258 (D): CB 39.456 39.456 41.075 -1.619 RESID 258 (D): H 8.766 8.766 8.127 0.639 RESID 259 (L): N 125.336 125.336 124.714 0.622 RESID 259 (L): HA 3.981 3.981 4.158 -0.177 RESID 259 (L): C 172.352 172.352 177.524 -5.172 RESID 259 (L): CA 57.778 57.778 57.794 -0.015 RESID 259 (L): CB 43.209 43.209 42.115 1.094 RESID 259 (L): H 8.116 8.116 8.330 -0.214 RESID 260 (Y): N 117.813 117.813 118.975 -1.162 RESID 260 (Y): HA 3.682 3.682 4.148 -0.466 RESID 260 (Y): C 171.089 171.089 177.917 -6.828 RESID 260 (Y): CA 61.747 61.747 62.103 -0.356 RESID 260 (Y): CB 38.406 38.406 37.985 0.421 RESID 260 (Y): H 8.477 8.477 8.362 0.115 RESID 261 (T): N 118.866 118.866 114.017 4.849 RESID 261 (T): HA 3.827 3.827 3.783 0.044 RESID 261 (T): C 169.604 169.604 176.734 -7.130 RESID 261 (T): CA 67.637 67.637 65.276 2.361 RESID 261 (T): CB 67.215 67.215 68.500 -1.285 RESID 261 (T): H 7.916 7.916 7.879 0.037 RESID 262 (L): N 120.913 120.913 122.897 -1.984 RESID 262 (L): HA 4.379 4.379 4.013 0.366 RESID 262 (L): C 171.467 171.467 178.112 -6.645 RESID 262 (L): CA 58.716 58.716 58.044 0.672 RESID 262 (L): CB 42.050 42.050 41.895 0.155 RESID 262 (L): H 8.140 8.140 7.826 0.314 RESID 263 (H): N 116.373 116.373 118.019 -1.646 RESID 263 (H): HA 4.489 4.489 4.419 0.070 RESID 263 (H): C 171.098 171.098 177.786 -6.688 RESID 263 (H): CA 60.910 60.910 60.072 0.838 RESID 263 (H): CB 30.350 30.350 30.186 0.164 RESID 263 (H): H 8.079 8.079 8.282 -0.203 RESID 264 (R): N 119.190 119.190 119.776 -0.586 RESID 264 (R): HA 3.564 3.564 3.948 -0.384 RESID 264 (R): C 173.763 173.763 178.523 -4.760 RESID 264 (R): CA 59.263 59.263 59.492 -0.229 RESID 264 (R): CB 29.798 29.798 29.799 -0.000 RESID 264 (R): H 8.242 8.242 7.529 0.713 RESID 265 (I): N 119.519 119.519 119.529 -0.010 RESID 265 (I): HA 3.510 3.510 3.604 -0.094 RESID 265 (I): C 172.260 172.260 178.064 -5.804 RESID 265 (I): CA 64.922 64.922 65.203 -0.281 RESID 265 (I): CB 37.464 37.464 37.791 -0.327 RESID 265 (I): H 8.680 8.680 7.985 0.695 RESID 266 (V): N 119.176 119.176 118.279 0.897 RESID 266 (V): HA 3.055 3.055 3.252 -0.197 RESID 266 (V): C 173.616 173.616 177.780 -4.164 RESID 266 (V): CA 66.994 66.994 66.463 0.531 RESID 266 (V): CB 30.737 30.737 30.836 -0.099 RESID 266 (V): H 8.173 8.173 7.407 0.766 RESID 267 (Q): N 118.481 118.481 119.269 -0.788 RESID 267 (Q): HA 3.680 3.680 3.933 -0.253 RESID 267 (Q): C 171.080 171.080 178.654 -7.574 RESID 267 (Q): CA 59.044 59.044 58.894 0.150 RESID 267 (Q): CB 27.370 27.370 28.357 -0.987 RESID 267 (Q): H 8.205 8.205 7.477 0.728 RESID 268 (E): N 122.392 122.392 119.334 3.058 RESID 268 (E): HA 3.915 3.915 4.067 -0.152 RESID 268 (E): C 173.145 173.145 178.301 -5.156 RESID 268 (E): CA 59.541 59.541 58.383 1.158 RESID 268 (E): CB 29.541 29.541 29.102 0.439 RESID 268 (E): H 8.096 8.096 8.131 -0.035 RESID 269 (E): N 116.107 116.107 116.326 -0.219 RESID 269 (E): HA 4.172 4.172 4.284 -0.112 RESID 269 (E): C 170.075 170.075 176.821 -6.746 RESID 269 (E): CA 55.508 55.508 55.633 -0.126 RESID 269 (E): CB 28.751 28.751 29.738 -0.987 RESID 269 (E): H 7.553 7.553 7.450 0.103 RESID 270 (G): N 104.662 104.662 106.865 -2.203 RESID 270 (G): C 169.549 169.549 173.785 -4.236 RESID 270 (G): CA 44.657 44.657 44.693 -0.036 RESID 270 (G): H 7.465 7.465 7.775 -0.310 RESID 271 (G): N 109.997 109.997 106.296 3.701 RESID 271 (G): C 168.682 168.682 174.374 -5.692 RESID 271 (G): CA 43.366 43.366 44.330 -0.964 RESID 271 (G): H 8.552 8.552 7.446 1.106 RESID 272 (M): N 122.785 122.785 118.022 4.763 RESID 272 (M): HA 3.193 3.193 3.904 -0.711 RESID 272 (M): C 171.430 171.430 177.160 -5.730 RESID 272 (M): CA 60.454 60.454 58.684 1.770 RESID 272 (M): CB 33.272 33.272 32.308 0.964 RESID 272 (M): H 9.315 9.315 8.535 0.780 RESID 273 (E): N 117.923 117.923 119.148 -1.225 RESID 273 (E): HA 3.996 3.996 4.110 -0.114 RESID 273 (E): C 173.920 173.920 179.576 -5.656 RESID 273 (E): CA 60.317 60.317 59.757 0.561 RESID 273 (E): CB 28.529 28.529 28.669 -0.140 RESID 273 (E): H 8.965 8.965 8.684 0.281 RESID 274 (Q): N 120.947 120.947 119.305 1.642 RESID 274 (Q): HA 3.715 3.715 4.172 -0.457 RESID 274 (Q): C 172.048 172.048 178.144 -6.096 RESID 274 (Q): CA 58.606 58.606 58.425 0.181 RESID 274 (Q): CB 28.441 28.441 28.000 0.441 RESID 274 (Q): H 8.502 8.502 8.103 0.399 RESID 275 (T): N 116.860 116.860 116.561 0.299 RESID 275 (T): HA 3.426 3.426 3.840 -0.414 RESID 275 (T): C 171.172 171.172 176.156 -4.984 RESID 275 (T): CA 67.372 67.372 66.482 0.890 RESID 275 (T): CB 66.884 66.884 68.066 -1.182 RESID 275 (T): H 7.837 7.837 8.200 -0.363 RESID 276 (T): N 118.811 118.811 117.635 1.176 RESID 276 (T): HA 4.239 4.239 4.425 -0.186 RESID 276 (T): C 172.362 172.362 176.009 -3.647 RESID 276 (T): CA 66.534 66.534 66.442 0.092 RESID 276 (T): CB 68.755 68.755 68.874 -0.119 RESID 276 (T): H 8.300 8.300 7.943 0.357 RESID 277 (K): N 125.636 125.636 120.423 5.213 RESID 277 (K): HA 3.974 3.974 4.092 -0.118 RESID 277 (K): C 172.352 172.352 177.930 -5.578 RESID 277 (K): CA 60.096 60.096 58.880 1.216 RESID 277 (K): CB 32.613 32.613 32.512 0.101 RESID 277 (K): H 8.894 8.894 7.413 1.481 RESID 278 (D): N 115.675 115.675 116.542 -0.867 RESID 278 (D): HA 4.726 4.726 4.667 0.059 RESID 278 (D): C 169.060 169.060 175.685 -6.625 RESID 278 (D): CA 54.301 54.301 54.505 -0.204 RESID 278 (D): CB 40.229 40.229 41.116 -0.887 RESID 278 (D): H 8.205 8.205 8.065 0.140 RESID 279 (R): N 117.481 117.481 113.942 3.539 RESID 279 (R): HA 4.261 4.261 4.038 0.223 RESID 279 (R): C 171.937 171.937 176.284 -4.347 RESID 279 (R): CA 57.171 57.171 56.965 0.206 RESID 279 (R): CB 26.583 26.583 26.699 -0.116 RESID 279 (R): H 7.860 7.860 7.567 0.293 RESID 280 (K): N 114.580 114.580 118.194 -3.614 RESID 280 (K): HA 4.763 4.763 4.192 0.571 RESID 280 (K): C 171.522 171.522 177.267 -5.745 RESID 280 (K): CA 55.736 55.736 57.232 -1.496 RESID 280 (K): CB 33.772 33.772 31.158 2.614 RESID 280 (K): H 8.639 8.639 7.709 0.930 RESID 281 (W): N 121.950 121.950 120.506 1.444 RESID 281 (W): HA 3.907 3.907 4.209 -0.302 RESID 281 (W): C 172.813 172.813 177.532 -4.719 RESID 281 (W): CA 62.138 62.138 60.326 1.812 RESID 281 (W): CB 27.205 27.205 28.800 -1.595 RESID 281 (W): H 8.054 8.054 8.109 -0.055 RESID 282 (A): N 121.291 121.291 122.254 -0.963 RESID 282 (A): HA 4.254 4.254 4.017 0.237 RESID 282 (A): C 174.169 174.169 179.392 -5.223 RESID 282 (A): CA 55.165 55.165 55.033 0.132 RESID 282 (A): CB 17.947 17.947 18.175 -0.228 RESID 282 (A): H 8.646 8.646 7.799 0.847 RESID 283 (K): N 121.568 121.568 118.229 3.339 RESID 283 (K): HA 4.069 4.069 4.225 -0.156 RESID 283 (K): C 173.588 173.588 178.984 -5.396 RESID 283 (K): CA 59.157 59.157 58.789 0.368 RESID 283 (K): CB 32.282 32.282 31.739 0.543 RESID 283 (K): H 7.377 7.377 7.446 -0.069 RESID 284 (V): N 120.437 120.437 118.319 2.118 RESID 284 (V): HA 3.243 3.243 3.587 -0.344 RESID 284 (V): C 171.818 171.818 177.998 -6.180 RESID 284 (V): CA 67.104 67.104 65.868 1.236 RESID 284 (V): CB 31.233 31.233 30.675 0.558 RESID 284 (V): H 7.910 7.910 7.518 0.392 RESID 285 (A): N 119.442 119.442 121.872 -2.430 RESID 285 (A): HA 4.025 4.025 3.396 0.629 RESID 285 (A): C 173.726 173.726 179.063 -5.337 RESID 285 (A): CA 55.736 55.736 54.853 0.883 RESID 285 (A): CB 18.458 18.458 18.350 0.108 RESID 285 (A): H 8.114 8.114 7.718 0.396 RESID 286 (N): N 117.215 117.215 117.838 -0.623 RESID 286 (N): HA 4.578 4.578 4.486 0.092 RESID 286 (N): C 174.575 174.575 178.375 -3.800 RESID 286 (N): CA 56.729 56.729 55.847 0.882 RESID 286 (N): CB 39.401 39.401 38.452 0.949 RESID 286 (N): H 8.245 8.245 8.055 0.190 RESID 287 (R): N 121.814 121.814 119.546 2.268 RESID 287 (R): HA 4.066 4.066 4.130 -0.064 RESID 287 (R): C 172.528 172.528 177.440 -4.912 RESID 287 (R): CA 59.916 59.916 58.499 1.417 RESID 287 (R): CB 30.180 30.180 29.997 0.183 RESID 287 (R): H 8.750 8.750 8.031 0.719 RESID 288 (M): N 117.248 117.248 116.807 0.441 RESID 288 (M): HA 4.176 4.176 4.730 -0.554 RESID 288 (M): C 168.313 168.313 175.145 -6.832 RESID 288 (M): CA 56.453 56.453 54.129 2.325 RESID 288 (M): CB 33.441 33.441 32.018 1.423 RESID 288 (M): H 7.774 7.774 7.569 0.205 RESID 289 (Q): N 110.683 110.683 114.319 -3.636 RESID 289 (Q): HA 3.892 3.892 3.970 -0.078 RESID 289 (Q): C 170.075 170.075 175.367 -5.292 RESID 289 (Q): CA 57.138 57.138 56.915 0.223 RESID 289 (Q): CB 25.218 25.218 25.554 -0.336 RESID 289 (Q): H 7.901 7.901 7.674 0.227 RESID 290 (Y): N 118.584 118.584 121.580 -2.996 RESID 290 (Y): HA 4.894 4.894 4.520 0.374 RESID 290 (Y): CA 56.910 56.910 57.269 -0.359 RESID 290 (Y): CB 37.918 37.918 38.145 -0.227 RESID 290 (Y): H 7.913 7.913 8.135 -0.222 RESID 291 (P): HA 4.510 4.510 4.455 0.055 RESID 291 (P): C 171.615 171.615 176.156 -4.541 RESID 291 (P): CA 63.043 63.043 63.206 -0.163 RESID 291 (P): CB 32.131 32.131 31.585 0.546 RESID 292 (S): N 117.068 117.068 120.598 -3.530 RESID 292 (S): HA 4.740 4.740 4.396 0.344 RESID 292 (S): CA 58.109 58.109 58.412 -0.303 RESID 292 (S): CB 62.617 62.617 62.428 0.189 RESID 292 (S): H 8.594 8.594 8.503 0.091 RESID 294 (K): HA 4.224 4.224 4.147 0.077 RESID 294 (K): C 172.565 172.565 178.207 -5.642 RESID 294 (K): CA 58.109 58.109 58.188 -0.079 RESID 294 (K): CB 32.392 32.392 32.386 0.006 RESID 295 (S): N 113.901 113.901 115.523 -1.622 RESID 295 (S): HA 3.892 3.892 4.241 -0.349 RESID 295 (S): C 175.027 175.027 176.311 -1.284 RESID 295 (S): CA 59.599 59.599 61.250 -1.651 RESID 295 (S): CB 62.579 62.579 62.517 0.062 RESID 295 (S): H 8.223 8.223 8.145 0.078 RESID 296 (V): N 122.443 122.443 121.718 0.725 RESID 296 (V): HA 3.760 3.760 3.942 -0.182 RESID 296 (V): C 172.288 172.288 177.480 -5.192 RESID 296 (V): CA 65.247 65.247 65.415 -0.167 RESID 296 (V): CB 31.564 31.564 31.819 -0.255 RESID 296 (V): H 8.093 8.093 7.688 0.405 RESID 297 (G): N 109.331 109.331 106.487 2.844 RESID 297 (G): C 168.811 168.811 175.131 -6.320 RESID 297 (G): CA 48.286 48.286 46.870 1.416 RESID 297 (G): H 8.725 8.725 7.763 0.962 RESID 298 (A): N 121.568 121.568 124.562 -2.994 RESID 298 (A): HA 3.856 3.856 3.989 -0.133 RESID 298 (A): C 175.091 175.091 179.410 -4.319 RESID 298 (A): CA 54.687 54.687 54.596 0.091 RESID 298 (A): CB 18.016 18.016 18.229 -0.213 RESID 298 (A): H 7.739 7.739 7.792 -0.053 RESID 299 (T): N 118.554 118.554 116.239 2.315 RESID 299 (T): HA 3.750 3.750 3.871 -0.121 RESID 299 (T): C 169.743 169.743 176.704 -6.961 RESID 299 (T): CA 66.001 66.001 66.345 -0.344 RESID 299 (T): CB 68.374 68.374 68.772 -0.398 RESID 299 (T): H 7.697 7.697 7.861 -0.164 RESID 300 (L): N 120.264 120.264 121.736 -1.472 RESID 300 (L): HA 3.900 3.900 4.239 -0.339 RESID 300 (L): C 171.854 171.854 178.661 -6.807 RESID 300 (L): CA 58.385 58.385 57.769 0.616 RESID 300 (L): CB 41.183 41.183 41.517 -0.334 RESID 300 (L): H 8.235 8.235 7.581 0.654 RESID 301 (K): N 120.637 120.637 119.127 1.510 RESID 301 (K): HA 1.850 1.850 2.540 -0.690 RESID 301 (K): C 171.753 171.753 178.197 -6.444 RESID 301 (K): CA 58.495 58.495 58.742 -0.248 RESID 301 (K): CB 32.464 32.464 31.242 1.222 RESID 301 (K): H 7.562 7.562 7.704 -0.142 RESID 302 (A): N 118.934 118.934 119.867 -0.933 RESID 302 (A): HA 4.040 4.040 3.936 0.104 RESID 302 (A): C 175.691 175.691 179.842 -4.151 RESID 302 (A): CA 54.687 54.687 54.772 -0.085 RESID 302 (A): CB 17.685 17.685 17.970 -0.284 RESID 302 (A): H 7.042 7.042 7.661 -0.619 RESID 303 (H): N 115.831 115.831 118.623 -2.792 RESID 303 (H): HA 4.748 4.748 4.181 0.567 RESID 303 (H): C 172.906 172.906 177.945 -5.039 RESID 303 (H): CA 58.716 58.716 60.278 -1.562 RESID 303 (H): CB 31.078 31.078 29.793 1.285 RESID 303 (H): H 7.970 7.970 7.559 0.411 RESID 304 (Y): N 122.513 122.513 118.549 3.964 RESID 304 (Y): HA 3.789 3.789 4.176 -0.387 RESID 304 (Y): C 174.372 174.372 178.552 -4.180 RESID 304 (Y): CA 63.020 63.020 62.060 0.960 RESID 304 (Y): CB 39.897 39.897 38.122 1.775 RESID 304 (Y): H 9.226 9.226 8.550 0.676 RESID 305 (E): N 119.209 119.209 119.876 -0.667 RESID 305 (E): HA 4.055 4.055 4.445 -0.390 RESID 305 (E): C 172.435 172.435 179.384 -6.949 RESID 305 (E): CA 59.875 59.875 59.409 0.466 RESID 305 (E): CB 30.225 30.225 29.275 0.950 RESID 305 (E): H 8.955 8.955 8.411 0.544 RESID 306 (R): N 115.344 115.344 117.544 -2.200 RESID 306 (R): HA 4.353 4.353 4.366 -0.013 RESID 306 (R): C 172.076 172.076 178.284 -6.208 RESID 306 (R): CA 58.661 58.661 58.593 0.069 RESID 306 (R): CB 31.951 31.951 29.932 2.019 RESID 306 (R): H 7.963 7.963 7.795 0.168 RESID 307 (I): N 113.560 113.560 118.537 -4.977 RESID 307 (I): HA 4.272 4.272 4.357 -0.085 RESID 307 (I): C 171.301 171.301 176.896 -5.595 RESID 307 (I): CA 64.037 64.037 63.234 0.803 RESID 307 (I): CB 40.427 40.427 39.287 1.140 RESID 307 (I): H 8.483 8.483 7.732 0.751 RESID 308 (L): N 116.991 116.991 121.394 -4.403 RESID 308 (L): HA 4.615 4.615 4.356 0.259 RESID 308 (L): C 173.053 173.053 178.519 -5.466 RESID 308 (L): CA 56.453 56.453 57.600 -1.147 RESID 308 (L): CB 43.376 43.376 42.203 1.173 RESID 308 (L): H 7.531 7.531 8.272 -0.741 RESID 309 (H): N 120.003 120.003 117.472 2.531 RESID 309 (H): HA 4.895 4.895 4.571 0.324 RESID 309 (H): CA 61.036 61.036 60.769 0.267 RESID 309 (H): CB 28.143 28.143 28.351 -0.208 RESID 309 (H): H 8.995 8.995 8.108 0.887 RESID 310 (P): HA 4.025 4.025 4.384 -0.359 RESID 310 (P): C 173.856 173.856 176.812 -2.956 RESID 310 (P): CA 59.146 59.146 64.359 -5.213 RESID 310 (P): CB 31.957 31.957 31.953 0.004 RESID 311 (F): N 119.891 119.891 118.473 1.418 RESID 311 (F): HA 2.744 2.744 4.068 -1.324 RESID 311 (F): C 171.117 171.117 175.859 -4.742 RESID 311 (F): CA 59.448 59.448 57.228 2.220 RESID 311 (F): CB 38.849 38.849 40.131 -1.282 RESID 311 (F): H 7.967 7.967 7.437 0.530 RESID 312 (E): N 122.354 122.354 120.593 1.761 RESID 312 (E): HA 3.739 3.739 4.047 -0.308 RESID 312 (E): C 173.588 173.588 177.734 -4.146 RESID 312 (E): CA 58.882 58.882 58.240 0.642 RESID 312 (E): CB 28.936 28.936 27.808 1.128 RESID 312 (E): H 8.248 8.248 8.029 0.219 RESID 313 (V): N 119.330 119.330 119.938 -0.608 RESID 313 (V): HA 3.575 3.575 3.542 0.033 RESID 313 (V): C 173.007 173.007 177.551 -4.544 RESID 313 (V): CA 65.614 65.614 65.913 -0.299 RESID 313 (V): CB 31.895 31.895 31.396 0.499 RESID 313 (V): H 7.916 7.916 7.458 0.458 RESID 314 (Y): N 120.958 120.958 118.344 2.614 RESID 314 (Y): HA 4.179 4.179 4.152 0.027 RESID 314 (Y): C 172.122 172.122 177.984 -5.862 RESID 314 (Y): CA 60.744 60.744 60.363 0.381 RESID 314 (Y): CB 39.361 39.361 38.653 0.708 RESID 314 (Y): H 7.397 7.397 7.358 0.039 RESID 315 (T): N 110.904 110.904 111.181 -0.277 RESID 315 (T): HA 3.715 3.715 3.863 -0.148 RESID 315 (T): C 170.111 170.111 175.949 -5.838 RESID 315 (T): CA 63.885 63.885 64.161 -0.276 RESID 315 (T): CB 69.201 69.201 68.066 1.135 RESID 315 (T): H 7.851 7.851 7.451 0.400 RESID 316 (S): N 116.462 116.462 116.427 0.035 RESID 316 (S): HA 4.261 4.261 4.335 -0.074 RESID 316 (S): C 169.678 169.678 175.209 -5.531 RESID 316 (S): CA 59.971 59.971 59.257 0.714 RESID 316 (S): CB 63.498 63.498 63.629 -0.131 RESID 316 (S): H 7.668 7.668 7.915 -0.247 RESID 317 (G): N 109.331 109.331 108.504 0.827 RESID 317 (G): C 168.452 168.452 173.792 -5.340 RESID 317 (G): CA 45.471 45.471 44.564 0.907 RESID 317 (G): H 7.915 7.915 7.448 0.467 RESID 318 (K): N 120.383 120.383 122.600 -2.217 RESID 318 (K): HA 4.313 4.313 4.410 -0.097 RESID 318 (K): C 170.333 170.333 176.604 -6.271 RESID 318 (K): CA 56.053 56.053 55.423 0.630 RESID 318 (K): CB 33.275 33.275 32.609 0.666 RESID 318 (K): H 7.667 7.667 7.733 -0.066 RESID 319 (V): N 121.568 121.568 123.290 -1.722 RESID 319 (V): HA 4.077 4.077 4.135 -0.058 RESID 319 (V): C 169.632 169.632 175.611 -5.979 RESID 319 (V): CA 62.560 62.560 62.113 0.447 RESID 319 (V): CB 32.889 32.889 30.055 2.834 RESID 319 (V): H 8.065 8.065 8.479 -0.414 N HA C CA CB H RESID 216 (V): 3.483 0.374 -4.649 -0.020 2.746 -0.389 RESID 217 (Q): 2.232 -0.256 -4.815 1.068 -0.600 0.245 RESID 218 (R): 1.976 0.310 -5.509 0.151 1.273 -0.226 RESID 219 (L): 3.427 0.394 -4.617 0.034 0.750 -0.383 RESID 220 (N): 2.180 0.191 -5.399 0.473 -0.701 0.658 RESID 221 (E): -4.316 0.034 -5.083 -0.030 -0.042 -0.543 RESID 222 (L): 1.838 -0.113 -3.792 1.688 -0.475 0.372 RESID 223 (E): 1.684 -0.292 -2.899 2.458 -0.845 0.023 RESID 224 (A): -4.411 -0.425 -4.028 3.453 0.287 -0.305 RESID 225 (K): -2.961 -0.123 -2.987 2.121 2.264 -0.583 RESID 226 (T): 3.626 -0.487 -3.961 4.780 -1.623 0.464 RESID 227 (R): 0.514 -0.295 -5.324 1.660 -1.365 -0.263 RESID 228 (V): -1.886 0.043 -4.379 1.318 0.523 -0.330 RESID 229 (K): 2.891 -0.610 -6.353 0.766 0.749 -0.446 RESID 230 (L): -0.049 -0.247 -3.520 2.322 0.912 0.267 RESID 231 (N): -1.451 0.268 -5.164 -0.383 0.148 0.809 RESID 232 (F): 4.214 0.003 -7.536 0.459 1.312 0.774 RESID 233 (L): 0.031 0.070 -6.408 -0.560 0.179 0.323 RESID 234 (D): -0.030 0.028 -5.276 -0.097 0.354 0.191 RESID 235 (Q): -0.145 -0.019 -5.034 0.527 0.159 -0.238 RESID 236 (I): 0.142 0.100 -5.105 1.673 -0.660 0.767 RESID 237 (A): 0.650 0.149 -3.710 0.469 0.075 0.296 RESID 238 (K): 0.398 0.067 -4.828 -0.328 0.033 0.343 RESID 239 (F): 0.501 -0.170 -5.450 0.163 -0.253 0.563 RESID 240 (W): 1.588 -0.333 -5.330 2.031 -0.831 0.103 RESID 241 (E): 3.179 0.019 -2.491 1.150 0.590 0.009 RESID 242 (L): 2.789 -0.116 -5.110 0.554 -0.793 0.641 RESID 243 (Q): -1.453 -0.123 -6.406 -1.742 -1.409 -0.557 RESID 244 (G): 0.282 ----- -4.371 0.973 ----- -0.329 RESID 245 (S): 0.135 0.588 -5.847 -2.833 1.281 -0.404 RESID 246 (S): -0.619 -0.260 -5.072 0.595 0.482 0.066 RESID 247 (L): 0.820 -0.187 -7.299 0.503 0.001 1.028 RESID 248 (K): 7.646 0.355 -4.852 -2.334 1.510 -0.145 RESID 249 (I): 7.211 -0.408 ----- 1.441 0.702 0.765 RESID 250 (P): ----- -0.209 -7.642 -1.285 0.378 ----- RESID 251 (M): -1.634 0.032 -5.252 -1.111 1.969 0.149 RESID 252 (V): 1.132 0.252 -6.898 -1.400 2.109 0.542 RESID 253 (E): 5.701 -0.435 -7.318 -0.785 -2.687 1.146 RESID 254 (R): -8.752 -0.571 -5.878 2.297 -3.519 0.785 RESID 255 (K): -1.725 0.331 -6.627 -0.503 3.376 0.255 RESID 256 (A): 4.249 0.026 -4.501 1.237 -1.088 0.452 RESID 257 (L): 2.756 -0.019 -6.686 0.217 2.577 -0.120 RESID 258 (D): 0.695 -0.187 -6.176 -1.120 -1.619 0.639 RESID 259 (L): 0.622 -0.177 -5.172 -0.015 1.094 -0.214 RESID 260 (Y): -1.162 -0.466 -6.828 -0.356 0.421 0.115 RESID 261 (T): 4.849 0.044 -7.130 2.361 -1.285 0.037 RESID 262 (L): -1.984 0.366 -6.645 0.672 0.155 0.314 RESID 263 (H): -1.646 0.070 -6.688 0.838 0.164 -0.203 RESID 264 (R): -0.586 -0.384 -4.760 -0.229 -0.000 0.713 RESID 265 (I): -0.010 -0.094 -5.804 -0.281 -0.327 0.695 RESID 266 (V): 0.897 -0.197 -4.164 0.531 -0.099 0.766 RESID 267 (Q): -0.788 -0.253 -7.574 0.150 -0.987 0.728 RESID 268 (E): 3.058 -0.152 -5.156 1.158 0.439 -0.035 RESID 269 (E): -0.219 -0.112 -6.746 -0.126 -0.987 0.103 RESID 270 (G): -2.203 ----- -4.236 -0.036 ----- -0.310 RESID 271 (G): 3.701 ----- -5.692 -0.964 ----- 1.106 RESID 272 (M): 4.763 -0.711 -5.730 1.770 0.964 0.780 RESID 273 (E): -1.225 -0.114 -5.656 0.561 -0.140 0.281 RESID 274 (Q): 1.642 -0.457 -6.096 0.181 0.441 0.399 RESID 275 (T): 0.299 -0.414 -4.984 0.890 -1.182 -0.363 RESID 276 (T): 1.176 -0.186 -3.647 0.092 -0.119 0.357 RESID 277 (K): 5.213 -0.118 -5.578 1.216 0.101 1.481 RESID 278 (D): -0.867 0.059 -6.625 -0.204 -0.887 0.140 RESID 279 (R): 3.539 0.223 -4.347 0.206 -0.116 0.293 RESID 280 (K): -3.614 0.571 -5.745 -1.496 2.614 0.930 RESID 281 (W): 1.444 -0.302 -4.719 1.812 -1.595 -0.055 RESID 282 (A): -0.963 0.237 -5.223 0.132 -0.228 0.847 RESID 283 (K): 3.339 -0.156 -5.396 0.368 0.543 -0.069 RESID 284 (V): 2.118 -0.344 -6.180 1.236 0.558 0.392 RESID 285 (A): -2.430 0.629 -5.337 0.883 0.108 0.396 RESID 286 (N): -0.623 0.092 -3.800 0.882 0.949 0.190 RESID 287 (R): 2.268 -0.064 -4.912 1.417 0.183 0.719 RESID 288 (M): 0.441 -0.554 -6.832 2.325 1.423 0.205 RESID 289 (Q): -3.636 -0.078 -5.292 0.223 -0.336 0.227 RESID 290 (Y): -2.996 0.374 ----- -0.359 -0.227 -0.222 RESID 291 (P): ----- 0.055 -4.541 -0.163 0.546 ----- RESID 292 (S): -3.530 0.344 ----- -0.303 0.189 0.091 RESID 294 (K): ----- 0.077 -5.642 -0.079 0.006 ----- RESID 295 (S): -1.622 -0.349 -1.284 -1.651 0.062 0.078 RESID 296 (V): 0.725 -0.182 -5.192 -0.167 -0.255 0.405 RESID 297 (G): 2.844 ----- -6.320 1.416 ----- 0.962 RESID 298 (A): -2.994 -0.133 -4.319 0.091 -0.213 -0.053 RESID 299 (T): 2.315 -0.121 -6.961 -0.344 -0.398 -0.164 RESID 300 (L): -1.472 -0.339 -6.807 0.616 -0.334 0.654 RESID 301 (K): 1.510 -0.690 -6.444 -0.248 1.222 -0.142 RESID 302 (A): -0.933 0.104 -4.151 -0.085 -0.284 -0.619 RESID 303 (H): -2.792 0.567 -5.039 -1.562 1.285 0.411 RESID 304 (Y): 3.964 -0.387 -4.180 0.960 1.775 0.676 RESID 305 (E): -0.667 -0.390 -6.949 0.466 0.950 0.544 RESID 306 (R): -2.200 -0.013 -6.208 0.069 2.019 0.168 RESID 307 (I): -4.977 -0.085 -5.595 0.803 1.140 0.751 RESID 308 (L): -4.403 0.259 -5.466 -1.147 1.173 -0.741 RESID 309 (H): 2.531 0.324 ----- 0.267 -0.208 0.887 RESID 310 (P): ----- -0.359 -2.956 -5.213 0.004 ----- RESID 311 (F): 1.418 -1.324 -4.742 2.220 -1.282 0.530 RESID 312 (E): 1.761 -0.308 -4.146 0.642 1.128 0.219 RESID 313 (V): -0.608 0.033 -4.544 -0.299 0.499 0.458 RESID 314 (Y): 2.614 0.027 -5.862 0.381 0.708 0.039 RESID 315 (T): -0.277 -0.148 -5.838 -0.276 1.135 0.400 RESID 316 (S): 0.035 -0.074 -5.531 0.714 -0.131 -0.247 RESID 317 (G): 0.827 ----- -5.340 0.907 ----- 0.467 RESID 318 (K): -2.217 -0.097 -6.271 0.630 0.666 -0.066 RESID 319 (V): -1.722 -0.058 -5.979 0.447 2.834 -0.414 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 100 Average Difference: -0.411 +/- 2.733 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 109 Average Difference: 0.053 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 5.466 ppm Count: 100 Average Difference: 5.339 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 104 Average Difference: -0.354 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 1.162 ppm Count: 99 Average Difference: -0.246 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 100 Average Difference: -0.234 +/- 0.457 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 122.136 -0.491 RESID 215 (R): HA 4.317 4.317 4.652 -0.335 RESID 215 (R): C 171.071 171.071 175.726 -4.655 RESID 215 (R): CA 56.297 56.297 55.309 0.988 RESID 215 (R): CB 30.757 30.757 32.243 -1.486 RESID 215 (R): H 8.454 8.454 8.305 0.149 RESID 216 (V): N 122.062 122.062 122.101 -0.039 RESID 216 (V): HA 4.077 4.077 4.043 0.034 RESID 216 (V): C 170.453 170.453 176.630 -6.177 RESID 216 (V): CA 62.586 62.586 62.935 -0.349 RESID 216 (V): CB 32.944 32.944 31.607 1.337 RESID 216 (V): H 8.260 8.260 8.491 -0.231 RESID 217 (Q): N 124.542 124.542 129.216 -4.674 RESID 217 (Q): HA 4.313 4.313 4.056 0.257 RESID 217 (Q): C 170.333 170.333 176.684 -6.351 RESID 217 (Q): CA 55.957 55.957 57.609 -1.652 RESID 217 (Q): CB 29.771 29.771 29.107 0.664 RESID 217 (Q): H 8.472 8.472 8.968 -0.496 RESID 218 (R): N 122.742 122.742 117.399 5.343 RESID 218 (R): HA 4.320 4.320 4.436 -0.116 RESID 218 (R): C 170.932 170.932 176.876 -5.944 RESID 218 (R): CA 56.180 56.180 56.422 -0.242 RESID 218 (R): CB 30.737 30.737 30.038 0.699 RESID 218 (R): H 8.433 8.433 8.415 0.018 RESID 219 (L): N 123.164 123.164 118.859 4.305 RESID 219 (L): HA 4.299 4.299 4.478 -0.179 RESID 219 (L): C 171.956 171.956 175.648 -3.692 RESID 219 (L): CA 56.018 56.018 55.284 0.734 RESID 219 (L): CB 42.167 42.167 42.522 -0.355 RESID 219 (L): H 8.339 8.339 7.884 0.455 RESID 220 (N): N 119.025 119.025 119.460 -0.435 RESID 220 (N): HA 4.623 4.623 4.516 0.107 RESID 220 (N): C 170.314 170.314 174.663 -4.349 RESID 220 (N): CA 53.804 53.804 53.782 0.022 RESID 220 (N): CB 38.545 38.545 38.380 0.165 RESID 220 (N): H 8.541 8.541 8.280 0.261 RESID 221 (E): N 121.112 121.112 123.117 -2.005 RESID 221 (E): HA 4.176 4.176 4.325 -0.149 RESID 221 (E): C 171.882 171.882 176.352 -4.470 RESID 221 (E): CA 58.212 58.212 56.347 1.865 RESID 221 (E): CB 29.971 29.971 29.256 0.716 RESID 221 (E): H 8.380 8.380 8.544 -0.164 RESID 222 (L): N 121.204 121.204 121.720 -0.516 RESID 222 (L): HA 4.224 4.224 4.322 -0.098 RESID 222 (L): C 173.228 173.228 177.235 -4.007 RESID 222 (L): CA 56.860 56.860 55.514 1.346 RESID 222 (L): CB 42.070 42.070 42.171 -0.101 RESID 222 (L): H 8.114 8.114 7.839 0.275 RESID 223 (E): N 121.068 121.068 119.724 1.344 RESID 223 (E): HA 4.164 4.164 4.379 -0.215 RESID 223 (E): C 172.352 172.352 175.261 -2.909 RESID 223 (E): CA 58.261 58.261 56.055 2.206 RESID 223 (E): CB 29.909 29.909 30.097 -0.188 RESID 223 (E): H 8.301 8.301 8.222 0.079 RESID 224 (A): N 123.492 123.492 125.835 -2.343 RESID 224 (A): HA 4.136 4.136 4.438 -0.302 RESID 224 (A): C 173.892 173.892 176.875 -2.983 RESID 224 (A): CA 54.749 54.749 52.380 2.369 RESID 224 (A): CB 18.823 18.823 19.140 -0.317 RESID 224 (A): H 8.276 8.276 8.510 -0.234 RESID 225 (K): N 117.881 117.881 119.842 -1.961 RESID 225 (K): HA 4.151 4.151 4.318 -0.167 RESID 225 (K): C 172.906 172.906 177.999 -5.093 RESID 225 (K): CA 58.330 58.330 57.992 0.338 RESID 225 (K): CB 32.392 32.392 32.321 0.071 RESID 225 (K): H 8.203 8.203 8.389 -0.186 RESID 226 (T): N 115.404 115.404 112.655 2.749 RESID 226 (T): HA 4.003 4.003 4.468 -0.465 RESID 226 (T): C 169.899 169.899 174.923 -5.024 RESID 226 (T): CA 65.118 65.118 60.971 4.147 RESID 226 (T): CB 69.153 69.153 68.015 1.138 RESID 226 (T): H 7.959 7.959 8.272 -0.313 RESID 227 (R): N 121.500 121.500 122.141 -0.641 RESID 227 (R): HA 4.033 4.033 4.026 0.007 RESID 227 (R): C 172.371 172.371 177.659 -5.288 RESID 227 (R): CA 58.826 58.826 59.184 -0.358 RESID 227 (R): CB 29.964 29.964 30.010 -0.046 RESID 227 (R): H 8.145 8.145 7.741 0.404 RESID 228 (V): N 118.424 118.424 117.943 0.481 RESID 228 (V): HA 3.789 3.789 3.610 0.179 RESID 228 (V): C 172.675 172.675 176.269 -3.594 RESID 228 (V): CA 65.835 65.835 64.809 1.026 RESID 228 (V): CB 31.967 31.967 31.538 0.429 RESID 228 (V): H 7.693 7.693 8.172 -0.479 RESID 229 (K): N 121.690 121.690 118.118 3.572 RESID 229 (K): HA 3.388 3.388 3.695 -0.307 RESID 229 (K): C 172.426 172.426 178.612 -6.186 RESID 229 (K): CA 59.579 59.579 58.921 0.658 RESID 229 (K): CB 32.353 32.353 31.737 0.616 RESID 229 (K): H 7.452 7.452 7.636 -0.184 RESID 230 (L): N 118.811 118.811 119.117 -0.306 RESID 230 (L): HA 4.081 4.081 4.302 -0.221 RESID 230 (L): C 174.169 174.169 177.773 -3.604 RESID 230 (L): CA 57.723 57.723 55.113 2.610 RESID 230 (L): CB 41.559 41.559 40.113 1.446 RESID 230 (L): H 8.124 8.124 8.025 0.099 RESID 231 (N): N 118.210 118.210 120.259 -2.049 RESID 231 (N): HA 4.541 4.541 4.249 0.292 RESID 231 (N): C 171.633 171.633 177.268 -5.635 RESID 231 (N): CA 55.957 55.957 56.762 -0.805 RESID 231 (N): CB 38.407 38.407 37.977 0.430 RESID 231 (N): H 8.471 8.471 7.760 0.711 RESID 232 (F): N 121.787 121.787 118.127 3.660 RESID 232 (F): HA 4.276 4.276 4.242 0.034 RESID 232 (F): C 170.536 170.536 178.041 -7.505 RESID 232 (F): CA 61.899 61.899 61.291 0.608 RESID 232 (F): CB 39.803 39.803 38.282 1.521 RESID 232 (F): H 7.995 7.995 7.155 0.840 RESID 233 (L): N 118.634 118.634 119.976 -1.342 RESID 233 (L): HA 4.062 4.062 3.982 0.080 RESID 233 (L): C 172.260 172.260 178.535 -6.275 RESID 233 (L): CA 57.447 57.447 57.348 0.099 RESID 233 (L): CB 41.709 41.709 41.225 0.484 RESID 233 (L): H 8.301 8.301 7.441 0.860 RESID 234 (D): N 119.355 119.355 119.221 0.134 RESID 234 (D): HA 4.431 4.431 4.325 0.105 RESID 234 (D): C 173.053 173.053 178.246 -5.193 RESID 234 (D): CA 57.505 57.505 57.657 -0.152 RESID 234 (D): CB 41.507 41.507 41.348 0.159 RESID 234 (D): H 8.186 8.186 8.140 0.046 RESID 235 (Q): N 118.273 118.273 118.157 0.116 RESID 235 (Q): HA 4.029 4.029 4.081 -0.052 RESID 235 (Q): C 173.210 173.210 178.201 -4.991 RESID 235 (Q): CA 59.066 59.066 58.538 0.528 RESID 235 (Q): CB 28.658 28.658 28.466 0.192 RESID 235 (Q): H 7.985 7.985 8.155 -0.170 RESID 236 (I): N 119.891 119.891 119.869 0.022 RESID 236 (I): HA 3.302 3.302 3.924 -0.622 RESID 236 (I): C 171.836 171.836 176.981 -5.145 RESID 236 (I): CA 63.905 63.905 62.292 1.613 RESID 236 (I): CB 36.807 36.807 37.513 -0.706 RESID 236 (I): H 7.969 7.969 7.208 0.761 RESID 237 (A): N 124.290 124.290 123.562 0.728 RESID 237 (A): HA 4.187 4.187 4.042 0.145 RESID 237 (A): C 175.257 175.257 178.952 -3.695 RESID 237 (A): CA 55.957 55.957 55.479 0.478 RESID 237 (A): CB 18.126 18.126 17.855 0.271 RESID 237 (A): H 8.202 8.202 8.074 0.128 RESID 238 (K): N 119.241 119.241 118.846 0.395 RESID 238 (K): HA 4.042 4.042 4.187 -0.145 RESID 238 (K): C 173.846 173.846 178.800 -4.954 RESID 238 (K): CA 58.992 58.992 59.318 -0.326 RESID 238 (K): CB 32.298 32.298 32.377 -0.079 RESID 238 (K): H 8.264 8.264 7.627 0.637 RESID 239 (F): N 119.889 119.889 119.441 0.448 RESID 239 (F): HA 3.991 3.991 4.225 -0.234 RESID 239 (F): C 171.541 171.541 177.255 -5.714 RESID 239 (F): CA 61.034 61.034 60.741 0.293 RESID 239 (F): CB 38.849 38.849 39.106 -0.257 RESID 239 (F): H 7.962 7.962 7.464 0.498 RESID 240 (W): N 119.408 119.408 118.938 0.470 RESID 240 (W): HA 4.010 4.010 4.014 -0.004 RESID 240 (W): C 173.219 173.219 178.791 -5.572 RESID 240 (W): CA 60.877 60.877 60.977 -0.100 RESID 240 (W): CB 28.500 28.500 29.246 -0.746 RESID 240 (W): H 7.941 7.941 8.231 -0.290 RESID 241 (E): N 121.346 121.346 118.908 2.438 RESID 241 (E): HA 4.186 4.186 3.974 0.212 RESID 241 (E): C 175.645 175.645 178.611 -2.966 RESID 241 (E): CA 59.542 59.542 58.967 0.575 RESID 241 (E): CB 29.578 29.578 29.195 0.383 RESID 241 (E): H 8.270 8.270 8.152 0.118 RESID 242 (L): N 122.138 122.138 118.423 3.715 RESID 242 (L): HA 4.062 4.062 4.129 -0.067 RESID 242 (L): C 173.182 173.182 178.374 -5.192 RESID 242 (L): CA 57.447 57.447 56.608 0.839 RESID 242 (L): CB 41.423 41.423 42.260 -0.837 RESID 242 (L): H 7.992 7.992 7.279 0.713 RESID 243 (Q): N 114.935 114.935 116.145 -1.210 RESID 243 (Q): HA 4.084 4.084 3.985 0.099 RESID 243 (Q): C 171.024 171.024 177.248 -6.224 RESID 243 (Q): CA 54.743 54.743 57.180 -2.437 RESID 243 (Q): CB 28.419 28.419 29.097 -0.678 RESID 243 (Q): H 7.284 7.284 7.466 -0.182 RESID 244 (G): N 106.984 106.984 103.699 3.285 RESID 244 (G): C 168.719 168.719 174.462 -5.743 RESID 244 (G): CA 45.416 45.416 45.230 0.186 RESID 244 (G): H 7.880 7.880 8.201 -0.321 RESID 245 (S): N 115.512 115.512 113.776 1.736 RESID 245 (S): HA 4.748 4.748 4.171 0.577 RESID 245 (S): C 167.243 167.243 174.315 -7.072 RESID 245 (S): CA 55.630 55.630 59.578 -3.947 RESID 245 (S): CB 64.455 64.455 62.315 2.140 RESID 245 (S): H 7.967 7.967 8.592 -0.625 RESID 246 (S): N 115.591 115.591 116.924 -1.333 RESID 246 (S): HA 4.401 4.401 4.334 0.067 RESID 246 (S): C 168.193 168.193 173.054 -4.861 RESID 246 (S): CA 58.054 58.054 58.075 -0.021 RESID 246 (S): CB 64.069 64.069 62.787 1.282 RESID 246 (S): H 8.366 8.366 8.385 -0.019 RESID 247 (L): N 125.274 125.274 121.390 3.884 RESID 247 (L): HA 3.959 3.959 4.198 -0.239 RESID 247 (L): C 169.743 169.743 175.909 -6.166 RESID 247 (L): CA 55.582 55.582 53.830 1.752 RESID 247 (L): CB 42.936 42.936 44.163 -1.227 RESID 247 (L): H 9.053 9.053 7.323 1.730 RESID 248 (K): N 129.804 129.804 122.286 7.518 RESID 248 (K): HA 4.468 4.468 3.969 0.499 RESID 248 (K): C 169.660 169.660 174.513 -4.853 RESID 248 (K): CA 54.318 54.318 56.765 -2.447 RESID 248 (K): CB 33.226 33.226 31.364 1.862 RESID 248 (K): H 8.121 8.121 8.447 -0.326 RESID 249 (I): N 126.783 126.783 118.052 8.731 RESID 249 (I): HA 3.991 3.991 4.286 -0.295 RESID 249 (I): CA 59.083 59.083 56.567 2.516 RESID 249 (I): CB 37.635 37.635 36.827 0.808 RESID 249 (I): H 8.674 8.674 7.805 0.869 RESID 250 (P): HA 4.372 4.372 4.421 -0.049 RESID 250 (P): C 168.996 168.996 176.671 -7.675 RESID 250 (P): CA 62.193 62.193 63.618 -1.425 RESID 250 (P): CB 32.576 32.576 32.303 0.273 RESID 251 (M): N 117.438 117.438 120.626 -3.188 RESID 251 (M): HA 4.763 4.763 4.820 -0.057 RESID 251 (M): C 171.144 171.144 176.709 -5.565 RESID 251 (M): CA 53.694 53.694 53.319 0.375 RESID 251 (M): CB 33.330 33.330 32.376 0.954 RESID 251 (M): H 8.299 8.299 8.032 0.267 RESID 252 (V): N 124.530 124.530 125.820 -1.290 RESID 252 (V): HA 4.195 4.195 3.840 0.355 RESID 252 (V): C 169.724 169.724 177.078 -7.354 RESID 252 (V): CA 61.806 61.806 65.755 -3.949 RESID 252 (V): CB 34.563 34.563 32.415 2.148 RESID 252 (V): H 8.914 8.914 8.514 0.400 RESID 253 (E): N 126.297 126.297 118.871 7.426 RESID 253 (E): HA 3.767 3.767 4.119 -0.352 RESID 253 (E): C 169.872 169.872 178.647 -8.775 RESID 253 (E): CA 57.355 57.355 58.961 -1.606 RESID 253 (E): CB 27.203 27.203 28.876 -1.673 RESID 253 (E): H 9.482 9.482 7.744 1.738 RESID 254 (R): N 107.598 107.598 117.636 -10.038 RESID 254 (R): HA 3.707 3.707 4.268 -0.561 RESID 254 (R): C 169.235 169.235 177.213 -7.978 RESID 254 (R): CA 58.105 58.105 56.120 1.985 RESID 254 (R): CB 27.337 27.337 30.256 -2.919 RESID 254 (R): H 8.651 8.651 8.354 0.297 RESID 255 (K): N 118.768 118.768 114.072 4.696 RESID 255 (K): HA 4.674 4.674 4.002 0.672 RESID 255 (K): C 169.604 169.604 175.231 -5.627 RESID 255 (K): CA 54.743 54.743 58.019 -3.276 RESID 255 (K): CB 36.392 36.392 30.062 6.330 RESID 255 (K): H 7.718 7.718 7.861 -0.143 RESID 256 (A): N 126.745 126.745 123.462 3.283 RESID 256 (A): HA 4.321 4.321 4.326 -0.005 RESID 256 (A): C 173.062 173.062 177.067 -4.005 RESID 256 (A): CA 53.341 53.341 51.869 1.472 RESID 256 (A): CB 18.347 18.347 19.227 -0.880 RESID 256 (A): H 8.762 8.762 7.414 1.348 RESID 257 (L): N 125.939 125.939 125.598 0.341 RESID 257 (L): HA 4.180 4.180 4.355 -0.175 RESID 257 (L): C 169.604 169.604 176.307 -6.703 RESID 257 (L): CA 55.245 55.245 54.018 1.227 RESID 257 (L): CB 43.351 43.351 40.215 3.136 RESID 257 (L): H 8.397 8.397 8.628 -0.231 RESID 258 (D): N 126.703 126.703 126.599 0.104 RESID 258 (D): HA 4.755 4.755 4.887 -0.132 RESID 258 (D): C 169.936 169.936 176.216 -6.280 RESID 258 (D): CA 52.370 52.370 53.615 -1.245 RESID 258 (D): CB 39.456 39.456 41.122 -1.666 RESID 258 (D): H 8.766 8.766 8.138 0.628 RESID 259 (L): N 125.336 125.336 124.603 0.733 RESID 259 (L): HA 3.981 3.981 4.170 -0.189 RESID 259 (L): C 172.352 172.352 177.432 -5.080 RESID 259 (L): CA 57.778 57.778 57.556 0.222 RESID 259 (L): CB 43.209 43.209 42.221 0.988 RESID 259 (L): H 8.116 8.116 8.223 -0.107 RESID 260 (Y): N 117.813 117.813 119.315 -1.502 RESID 260 (Y): HA 3.682 3.682 4.238 -0.556 RESID 260 (Y): C 171.089 171.089 177.987 -6.898 RESID 260 (Y): CA 61.747 61.747 62.323 -0.576 RESID 260 (Y): CB 38.406 38.406 37.902 0.504 RESID 260 (Y): H 8.477 8.477 8.406 0.071 RESID 261 (T): N 118.866 118.866 113.824 5.042 RESID 261 (T): HA 3.827 3.827 3.892 -0.065 RESID 261 (T): C 169.604 169.604 176.267 -6.663 RESID 261 (T): CA 67.637 67.637 65.826 1.811 RESID 261 (T): CB 67.215 67.215 68.582 -1.367 RESID 261 (T): H 7.916 7.916 8.346 -0.430 RESID 262 (L): N 120.913 120.913 122.457 -1.544 RESID 262 (L): HA 4.379 4.379 4.045 0.334 RESID 262 (L): C 171.467 171.467 178.291 -6.824 RESID 262 (L): CA 58.716 58.716 57.639 1.077 RESID 262 (L): CB 42.050 42.050 41.161 0.889 RESID 262 (L): H 8.140 8.140 7.696 0.444 RESID 263 (H): N 116.373 116.373 119.016 -2.643 RESID 263 (H): HA 4.489 4.489 4.325 0.164 RESID 263 (H): C 171.098 171.098 177.670 -6.572 RESID 263 (H): CA 60.910 60.910 60.450 0.460 RESID 263 (H): CB 30.350 30.350 30.073 0.277 RESID 263 (H): H 8.079 8.079 8.595 -0.516 RESID 264 (R): N 119.190 119.190 118.904 0.286 RESID 264 (R): HA 3.564 3.564 3.866 -0.302 RESID 264 (R): C 173.763 173.763 178.571 -4.808 RESID 264 (R): CA 59.263 59.263 59.467 -0.204 RESID 264 (R): CB 29.798 29.798 29.954 -0.156 RESID 264 (R): H 8.242 8.242 7.680 0.562 RESID 265 (I): N 119.519 119.519 120.493 -0.974 RESID 265 (I): HA 3.510 3.510 3.585 -0.075 RESID 265 (I): C 172.260 172.260 177.967 -5.707 RESID 265 (I): CA 64.922 64.922 65.302 -0.380 RESID 265 (I): CB 37.464 37.464 37.614 -0.149 RESID 265 (I): H 8.680 8.680 7.886 0.794 RESID 266 (V): N 119.176 119.176 118.223 0.953 RESID 266 (V): HA 3.055 3.055 3.159 -0.104 RESID 266 (V): C 173.616 173.616 177.814 -4.198 RESID 266 (V): CA 66.994 66.994 66.997 -0.003 RESID 266 (V): CB 30.737 30.737 30.874 -0.137 RESID 266 (V): H 8.173 8.173 7.849 0.324 RESID 267 (Q): N 118.481 118.481 118.908 -0.427 RESID 267 (Q): HA 3.680 3.680 3.859 -0.179 RESID 267 (Q): C 171.080 171.080 177.895 -6.815 RESID 267 (Q): CA 59.044 59.044 58.663 0.381 RESID 267 (Q): CB 27.370 27.370 28.565 -1.195 RESID 267 (Q): H 8.205 8.205 7.484 0.721 RESID 268 (E): N 122.392 122.392 117.581 4.811 RESID 268 (E): HA 3.915 3.915 4.043 -0.128 RESID 268 (E): C 173.145 173.145 178.559 -5.414 RESID 268 (E): CA 59.541 59.541 57.865 1.676 RESID 268 (E): CB 29.541 29.541 29.554 -0.013 RESID 268 (E): H 8.096 8.096 7.789 0.307 RESID 269 (E): N 116.107 116.107 116.921 -0.814 RESID 269 (E): HA 4.172 4.172 4.190 -0.018 RESID 269 (E): C 170.075 170.075 176.770 -6.695 RESID 269 (E): CA 55.508 55.508 56.350 -0.842 RESID 269 (E): CB 28.751 28.751 29.749 -0.998 RESID 269 (E): H 7.553 7.553 7.843 -0.290 RESID 270 (G): N 104.662 104.662 103.226 1.436 RESID 270 (G): C 169.549 169.549 173.718 -4.169 RESID 270 (G): CA 44.657 44.657 44.462 0.195 RESID 270 (G): H 7.465 7.465 7.104 0.361 RESID 271 (G): N 109.997 109.997 107.333 2.664 RESID 271 (G): C 168.682 168.682 173.818 -5.136 RESID 271 (G): CA 43.366 43.366 44.324 -0.958 RESID 271 (G): H 8.552 8.552 7.554 0.998 RESID 272 (M): N 122.785 122.785 119.987 2.798 RESID 272 (M): HA 3.193 3.193 4.139 -0.946 RESID 272 (M): C 171.430 171.430 177.403 -5.973 RESID 272 (M): CA 60.454 60.454 59.099 1.355 RESID 272 (M): CB 33.272 33.272 32.917 0.355 RESID 272 (M): H 9.315 9.315 8.543 0.772 RESID 273 (E): N 117.923 117.923 117.511 0.412 RESID 273 (E): HA 3.996 3.996 4.118 -0.122 RESID 273 (E): C 173.920 173.920 179.293 -5.373 RESID 273 (E): CA 60.317 60.317 59.754 0.563 RESID 273 (E): CB 28.529 28.529 29.257 -0.728 RESID 273 (E): H 8.965 8.965 8.577 0.388 RESID 274 (Q): N 120.947 120.947 119.663 1.284 RESID 274 (Q): HA 3.715 3.715 4.109 -0.394 RESID 274 (Q): C 172.048 172.048 178.161 -6.113 RESID 274 (Q): CA 58.606 58.606 58.871 -0.265 RESID 274 (Q): CB 28.441 28.441 27.861 0.580 RESID 274 (Q): H 8.502 8.502 8.229 0.273 RESID 275 (T): N 116.860 116.860 115.486 1.374 RESID 275 (T): HA 3.426 3.426 3.960 -0.534 RESID 275 (T): C 171.172 171.172 176.373 -5.201 RESID 275 (T): CA 67.372 67.372 66.467 0.905 RESID 275 (T): CB 66.884 66.884 67.762 -0.878 RESID 275 (T): H 7.837 7.837 8.004 -0.167 RESID 276 (T): N 118.811 118.811 118.479 0.332 RESID 276 (T): HA 4.239 4.239 4.505 -0.266 RESID 276 (T): C 172.362 172.362 175.856 -3.494 RESID 276 (T): CA 66.534 66.534 66.818 -0.284 RESID 276 (T): CB 68.755 68.755 68.915 -0.160 RESID 276 (T): H 8.300 8.300 8.023 0.277 RESID 277 (K): N 125.636 125.636 119.991 5.645 RESID 277 (K): HA 3.974 3.974 4.143 -0.169 RESID 277 (K): C 172.352 172.352 178.334 -5.982 RESID 277 (K): CA 60.096 60.096 58.859 1.237 RESID 277 (K): CB 32.613 32.613 32.458 0.155 RESID 277 (K): H 8.894 8.894 7.688 1.206 RESID 278 (D): N 115.675 115.675 117.474 -1.799 RESID 278 (D): HA 4.726 4.726 4.544 0.182 RESID 278 (D): C 169.060 169.060 176.105 -7.045 RESID 278 (D): CA 54.301 54.301 54.969 -0.668 RESID 278 (D): CB 40.229 40.229 41.324 -1.095 RESID 278 (D): H 8.205 8.205 7.947 0.258 RESID 279 (R): N 117.481 117.481 114.299 3.182 RESID 279 (R): HA 4.261 4.261 4.112 0.149 RESID 279 (R): C 171.937 171.937 175.456 -3.519 RESID 279 (R): CA 57.171 57.171 57.349 -0.178 RESID 279 (R): CB 26.583 26.583 27.136 -0.553 RESID 279 (R): H 7.860 7.860 7.660 0.200 RESID 280 (K): N 114.580 114.580 117.972 -3.392 RESID 280 (K): HA 4.763 4.763 4.462 0.301 RESID 280 (K): C 171.522 171.522 177.112 -5.590 RESID 280 (K): CA 55.736 55.736 55.509 0.227 RESID 280 (K): CB 33.772 33.772 31.873 1.899 RESID 280 (K): H 8.639 8.639 7.497 1.142 RESID 281 (W): N 121.950 121.950 120.293 1.657 RESID 281 (W): HA 3.907 3.907 4.343 -0.436 RESID 281 (W): C 172.813 172.813 177.466 -4.653 RESID 281 (W): CA 62.138 62.138 60.113 2.025 RESID 281 (W): CB 27.205 27.205 28.970 -1.765 RESID 281 (W): H 8.054 8.054 8.354 -0.300 RESID 282 (A): N 121.291 121.291 121.265 0.026 RESID 282 (A): HA 4.254 4.254 4.065 0.189 RESID 282 (A): C 174.169 174.169 179.339 -5.170 RESID 282 (A): CA 55.165 55.165 54.920 0.245 RESID 282 (A): CB 17.947 17.947 18.239 -0.292 RESID 282 (A): H 8.646 8.646 8.589 0.057 RESID 283 (K): N 121.568 121.568 119.007 2.561 RESID 283 (K): HA 4.069 4.069 4.064 0.005 RESID 283 (K): C 173.588 173.588 178.842 -5.254 RESID 283 (K): CA 59.157 59.157 58.428 0.729 RESID 283 (K): CB 32.282 32.282 31.891 0.391 RESID 283 (K): H 7.377 7.377 7.454 -0.077 RESID 284 (V): N 120.437 120.437 119.083 1.354 RESID 284 (V): HA 3.243 3.243 3.439 -0.196 RESID 284 (V): C 171.818 171.818 177.526 -5.708 RESID 284 (V): CA 67.104 67.104 66.481 0.623 RESID 284 (V): CB 31.233 31.233 31.295 -0.062 RESID 284 (V): H 7.910 7.910 7.332 0.578 RESID 285 (A): N 119.442 119.442 120.520 -1.078 RESID 285 (A): HA 4.025 4.025 3.430 0.595 RESID 285 (A): C 173.726 173.726 178.928 -5.202 RESID 285 (A): CA 55.736 55.736 55.308 0.428 RESID 285 (A): CB 18.458 18.458 18.180 0.278 RESID 285 (A): H 8.114 8.114 7.814 0.300 RESID 286 (N): N 117.215 117.215 116.546 0.669 RESID 286 (N): HA 4.578 4.578 4.478 0.100 RESID 286 (N): C 174.575 174.575 177.540 -2.965 RESID 286 (N): CA 56.729 56.729 55.917 0.812 RESID 286 (N): CB 39.401 39.401 38.719 0.682 RESID 286 (N): H 8.245 8.245 7.933 0.312 RESID 287 (R): N 121.814 121.814 119.309 2.505 RESID 287 (R): HA 4.066 4.066 4.090 -0.024 RESID 287 (R): C 172.528 172.528 177.803 -5.275 RESID 287 (R): CA 59.916 59.916 57.933 1.983 RESID 287 (R): CB 30.180 30.180 29.596 0.584 RESID 287 (R): H 8.750 8.750 7.870 0.880 RESID 288 (M): N 117.248 117.248 118.580 -1.332 RESID 288 (M): HA 4.176 4.176 4.596 -0.420 RESID 288 (M): C 168.313 168.313 175.283 -6.970 RESID 288 (M): CA 56.453 56.453 54.019 2.434 RESID 288 (M): CB 33.441 33.441 31.284 2.158 RESID 288 (M): H 7.774 7.774 7.583 0.191 RESID 289 (Q): N 110.683 110.683 114.760 -4.077 RESID 289 (Q): HA 3.892 3.892 4.003 -0.111 RESID 289 (Q): C 170.075 170.075 175.286 -5.211 RESID 289 (Q): CA 57.138 57.138 56.963 0.175 RESID 289 (Q): CB 25.218 25.218 26.071 -0.853 RESID 289 (Q): H 7.901 7.901 7.616 0.285 RESID 290 (Y): N 118.584 118.584 120.382 -1.798 RESID 290 (Y): HA 4.894 4.894 4.389 0.505 RESID 290 (Y): CA 56.910 56.910 57.986 -1.076 RESID 290 (Y): CB 37.918 37.918 37.339 0.579 RESID 290 (Y): H 7.913 7.913 7.882 0.031 RESID 291 (P): HA 4.510 4.510 4.414 0.096 RESID 291 (P): C 171.615 171.615 176.818 -5.203 RESID 291 (P): CA 63.043 63.043 62.970 0.073 RESID 291 (P): CB 32.131 32.131 32.588 -0.457 RESID 292 (S): N 117.068 117.068 115.198 1.870 RESID 292 (S): HA 4.740 4.740 4.375 0.365 RESID 292 (S): CA 58.109 58.109 58.714 -0.605 RESID 292 (S): CB 62.617 62.617 63.367 -0.750 RESID 292 (S): H 8.594 8.594 8.306 0.287 RESID 294 (K): HA 4.224 4.224 4.040 0.184 RESID 294 (K): C 172.565 172.565 177.675 -5.110 RESID 294 (K): CA 58.109 58.109 58.627 -0.518 RESID 294 (K): CB 32.392 32.392 32.454 -0.062 RESID 295 (S): N 113.901 113.901 116.222 -2.321 RESID 295 (S): HA 3.892 3.892 4.218 -0.326 RESID 295 (S): C 175.027 175.027 176.447 -1.420 RESID 295 (S): CA 59.599 59.599 61.087 -1.488 RESID 295 (S): CB 62.579 62.579 62.959 -0.380 RESID 295 (S): H 8.223 8.223 7.711 0.512 RESID 296 (V): N 122.443 122.443 120.720 1.723 RESID 296 (V): HA 3.760 3.760 3.932 -0.172 RESID 296 (V): C 172.288 172.288 177.423 -5.135 RESID 296 (V): CA 65.247 65.247 65.443 -0.196 RESID 296 (V): CB 31.564 31.564 31.784 -0.220 RESID 296 (V): H 8.093 8.093 7.583 0.510 RESID 297 (G): N 109.331 109.331 106.379 2.952 RESID 297 (G): C 168.811 168.811 175.169 -6.358 RESID 297 (G): CA 48.286 48.286 46.258 2.028 RESID 297 (G): H 8.725 8.725 7.703 1.022 RESID 298 (A): N 121.568 121.568 124.867 -3.299 RESID 298 (A): HA 3.856 3.856 4.069 -0.213 RESID 298 (A): C 175.091 175.091 179.233 -4.142 RESID 298 (A): CA 54.687 54.687 54.711 -0.024 RESID 298 (A): CB 18.016 18.016 18.239 -0.223 RESID 298 (A): H 7.739 7.739 8.152 -0.413 RESID 299 (T): N 118.554 118.554 115.909 2.645 RESID 299 (T): HA 3.750 3.750 3.879 -0.129 RESID 299 (T): C 169.743 169.743 176.504 -6.761 RESID 299 (T): CA 66.001 66.001 66.323 -0.322 RESID 299 (T): CB 68.374 68.374 68.729 -0.355 RESID 299 (T): H 7.697 7.697 7.898 -0.201 RESID 300 (L): N 120.264 120.264 121.205 -0.941 RESID 300 (L): HA 3.900 3.900 4.285 -0.385 RESID 300 (L): C 171.854 171.854 178.603 -6.749 RESID 300 (L): CA 58.385 58.385 57.623 0.762 RESID 300 (L): CB 41.183 41.183 41.652 -0.469 RESID 300 (L): H 8.235 8.235 7.750 0.485 RESID 301 (K): N 120.637 120.637 119.604 1.033 RESID 301 (K): HA 1.850 1.850 2.409 -0.559 RESID 301 (K): C 171.753 171.753 178.411 -6.658 RESID 301 (K): CA 58.495 58.495 58.895 -0.400 RESID 301 (K): CB 32.464 32.464 31.365 1.099 RESID 301 (K): H 7.562 7.562 7.699 -0.137 RESID 302 (A): N 118.934 118.934 119.672 -0.738 RESID 302 (A): HA 4.040 4.040 3.961 0.079 RESID 302 (A): C 175.691 175.691 179.888 -4.197 RESID 302 (A): CA 54.687 54.687 54.796 -0.109 RESID 302 (A): CB 17.685 17.685 18.016 -0.331 RESID 302 (A): H 7.042 7.042 7.688 -0.646 RESID 303 (H): N 115.831 115.831 118.359 -2.528 RESID 303 (H): HA 4.748 4.748 4.128 0.620 RESID 303 (H): C 172.906 172.906 177.837 -4.931 RESID 303 (H): CA 58.716 58.716 60.356 -1.640 RESID 303 (H): CB 31.078 31.078 30.000 1.078 RESID 303 (H): H 7.970 7.970 7.555 0.415 RESID 304 (Y): N 122.513 122.513 118.404 4.109 RESID 304 (Y): HA 3.789 3.789 4.188 -0.399 RESID 304 (Y): C 174.372 174.372 178.501 -4.129 RESID 304 (Y): CA 63.020 63.020 61.912 1.108 RESID 304 (Y): CB 39.897 39.897 38.135 1.762 RESID 304 (Y): H 9.226 9.226 8.516 0.710 RESID 305 (E): N 119.209 119.209 120.282 -1.073 RESID 305 (E): HA 4.055 4.055 4.316 -0.261 RESID 305 (E): C 172.435 172.435 179.287 -6.852 RESID 305 (E): CA 59.875 59.875 59.437 0.438 RESID 305 (E): CB 30.225 30.225 29.433 0.792 RESID 305 (E): H 8.955 8.955 8.396 0.559 RESID 306 (R): N 115.344 115.344 118.056 -2.712 RESID 306 (R): HA 4.353 4.353 4.370 -0.017 RESID 306 (R): C 172.076 172.076 178.552 -6.476 RESID 306 (R): CA 58.661 58.661 58.840 -0.179 RESID 306 (R): CB 31.951 31.951 30.049 1.902 RESID 306 (R): H 7.963 7.963 7.790 0.173 RESID 307 (I): N 113.560 113.560 117.971 -4.411 RESID 307 (I): HA 4.272 4.272 4.482 -0.210 RESID 307 (I): C 171.301 171.301 176.721 -5.420 RESID 307 (I): CA 64.037 64.037 63.538 0.499 RESID 307 (I): CB 40.427 40.427 39.168 1.259 RESID 307 (I): H 8.483 8.483 7.710 0.773 RESID 308 (L): N 116.991 116.991 120.391 -3.400 RESID 308 (L): HA 4.615 4.615 4.366 0.249 RESID 308 (L): C 173.053 173.053 179.248 -6.195 RESID 308 (L): CA 56.453 56.453 57.482 -1.029 RESID 308 (L): CB 43.376 43.376 41.777 1.599 RESID 308 (L): H 7.531 7.531 7.954 -0.423 RESID 309 (H): N 120.003 120.003 118.899 1.104 RESID 309 (H): HA 4.895 4.895 4.896 -0.001 RESID 309 (H): CA 61.036 61.036 60.033 1.003 RESID 309 (H): CB 28.143 28.143 28.097 0.046 RESID 309 (H): H 8.995 8.995 7.982 1.013 RESID 310 (P): HA 4.025 4.025 4.458 -0.433 RESID 310 (P): C 173.856 173.856 176.046 -2.190 RESID 310 (P): CA 59.146 59.146 64.047 -4.901 RESID 310 (P): CB 31.957 31.957 31.485 0.472 RESID 311 (F): N 119.891 119.891 118.783 1.108 RESID 311 (F): HA 2.744 2.744 4.520 -1.776 RESID 311 (F): C 171.117 171.117 176.018 -4.901 RESID 311 (F): CA 59.448 59.448 56.965 2.483 RESID 311 (F): CB 38.849 38.849 41.128 -2.279 RESID 311 (F): H 7.967 7.967 7.788 0.179 RESID 312 (E): N 122.354 122.354 121.406 0.948 RESID 312 (E): HA 3.739 3.739 4.159 -0.420 RESID 312 (E): C 173.588 173.588 177.770 -4.182 RESID 312 (E): CA 58.882 58.882 58.968 -0.086 RESID 312 (E): CB 28.936 28.936 28.787 0.149 RESID 312 (E): H 8.248 8.248 8.209 0.039 RESID 313 (V): N 119.330 119.330 120.523 -1.193 RESID 313 (V): HA 3.575 3.575 3.643 -0.068 RESID 313 (V): C 173.007 173.007 177.814 -4.807 RESID 313 (V): CA 65.614 65.614 65.796 -0.182 RESID 313 (V): CB 31.895 31.895 31.398 0.497 RESID 313 (V): H 7.916 7.916 7.708 0.208 RESID 314 (Y): N 120.958 120.958 120.101 0.857 RESID 314 (Y): HA 4.179 4.179 3.980 0.199 RESID 314 (Y): C 172.122 172.122 176.999 -4.877 RESID 314 (Y): CA 60.744 60.744 61.258 -0.514 RESID 314 (Y): CB 39.361 39.361 38.225 1.135 RESID 314 (Y): H 7.397 7.397 7.520 -0.123 RESID 315 (T): N 110.904 110.904 110.607 0.297 RESID 315 (T): HA 3.715 3.715 3.904 -0.189 RESID 315 (T): C 170.111 170.111 176.048 -5.937 RESID 315 (T): CA 63.885 63.885 64.484 -0.599 RESID 315 (T): CB 69.201 69.201 68.773 0.428 RESID 315 (T): H 7.851 7.851 7.533 0.318 RESID 316 (S): N 116.462 116.462 116.795 -0.333 RESID 316 (S): HA 4.261 4.261 4.310 -0.049 RESID 316 (S): C 169.678 169.678 175.832 -6.154 RESID 316 (S): CA 59.971 59.971 59.494 0.477 RESID 316 (S): CB 63.498 63.498 64.169 -0.671 RESID 316 (S): H 7.668 7.668 8.031 -0.363 RESID 317 (G): N 109.331 109.331 108.580 0.751 RESID 317 (G): C 168.452 168.452 173.685 -5.233 RESID 317 (G): CA 45.471 45.471 44.846 0.625 RESID 317 (G): H 7.915 7.915 7.865 0.050 RESID 318 (K): N 120.383 120.383 122.735 -2.352 RESID 318 (K): HA 4.313 4.313 4.408 -0.095 RESID 318 (K): C 170.333 170.333 176.122 -5.789 RESID 318 (K): CA 56.053 56.053 55.536 0.517 RESID 318 (K): CB 33.275 33.275 32.458 0.817 RESID 318 (K): H 7.667 7.667 7.610 0.057 RESID 319 (V): N 121.568 121.568 125.004 -3.436 RESID 319 (V): HA 4.077 4.077 4.177 -0.100 RESID 319 (V): C 169.632 169.632 175.208 -5.576 RESID 319 (V): CA 62.560 62.560 62.408 0.152 RESID 319 (V): CB 32.889 32.889 32.691 0.198 RESID 319 (V): H 8.065 8.065 8.474 -0.409 N HA C CA CB H RESID 216 (V): -0.039 0.034 -6.177 -0.349 1.337 -0.231 RESID 217 (Q): -4.674 0.257 -6.351 -1.652 0.664 -0.496 RESID 218 (R): 5.343 -0.116 -5.944 -0.242 0.699 0.018 RESID 219 (L): 4.305 -0.179 -3.692 0.734 -0.355 0.455 RESID 220 (N): -0.435 0.107 -4.349 0.022 0.165 0.261 RESID 221 (E): -2.005 -0.149 -4.470 1.865 0.716 -0.164 RESID 222 (L): -0.516 -0.098 -4.007 1.346 -0.101 0.275 RESID 223 (E): 1.344 -0.215 -2.909 2.206 -0.188 0.079 RESID 224 (A): -2.343 -0.302 -2.983 2.369 -0.317 -0.234 RESID 225 (K): -1.961 -0.167 -5.093 0.338 0.071 -0.186 RESID 226 (T): 2.749 -0.465 -5.024 4.147 1.138 -0.313 RESID 227 (R): -0.641 0.007 -5.288 -0.358 -0.046 0.404 RESID 228 (V): 0.481 0.179 -3.594 1.026 0.429 -0.479 RESID 229 (K): 3.572 -0.307 -6.186 0.658 0.616 -0.184 RESID 230 (L): -0.306 -0.221 -3.604 2.610 1.446 0.099 RESID 231 (N): -2.049 0.292 -5.635 -0.805 0.430 0.711 RESID 232 (F): 3.660 0.034 -7.505 0.608 1.521 0.840 RESID 233 (L): -1.342 0.080 -6.275 0.099 0.484 0.860 RESID 234 (D): 0.134 0.105 -5.193 -0.152 0.159 0.046 RESID 235 (Q): 0.116 -0.052 -4.991 0.528 0.192 -0.170 RESID 236 (I): 0.022 -0.622 -5.145 1.613 -0.706 0.761 RESID 237 (A): 0.728 0.145 -3.695 0.478 0.271 0.128 RESID 238 (K): 0.395 -0.145 -4.954 -0.326 -0.079 0.637 RESID 239 (F): 0.448 -0.234 -5.714 0.293 -0.257 0.498 RESID 240 (W): 0.470 -0.004 -5.572 -0.100 -0.746 -0.290 RESID 241 (E): 2.438 0.212 -2.966 0.575 0.383 0.118 RESID 242 (L): 3.715 -0.067 -5.192 0.839 -0.837 0.713 RESID 243 (Q): -1.210 0.099 -6.224 -2.437 -0.678 -0.182 RESID 244 (G): 3.285 ----- -5.743 0.186 ----- -0.321 RESID 245 (S): 1.736 0.577 -7.072 -3.947 2.140 -0.625 RESID 246 (S): -1.333 0.067 -4.861 -0.021 1.282 -0.019 RESID 247 (L): 3.884 -0.239 -6.166 1.752 -1.227 1.730 RESID 248 (K): 7.518 0.499 -4.853 -2.447 1.862 -0.326 RESID 249 (I): 8.731 -0.295 ----- 2.516 0.808 0.869 RESID 250 (P): ----- -0.049 -7.675 -1.425 0.273 ----- RESID 251 (M): -3.188 -0.057 -5.565 0.375 0.954 0.267 RESID 252 (V): -1.290 0.355 -7.354 -3.949 2.148 0.400 RESID 253 (E): 7.426 -0.352 -8.775 -1.606 -1.673 1.738 RESID 254 (R): -10.038 -0.561 -7.978 1.985 -2.919 0.297 RESID 255 (K): 4.696 0.672 -5.627 -3.276 6.330 -0.143 RESID 256 (A): 3.283 -0.005 -4.005 1.472 -0.880 1.348 RESID 257 (L): 0.341 -0.175 -6.703 1.227 3.136 -0.231 RESID 258 (D): 0.104 -0.132 -6.280 -1.245 -1.666 0.628 RESID 259 (L): 0.733 -0.189 -5.080 0.222 0.988 -0.107 RESID 260 (Y): -1.502 -0.556 -6.898 -0.576 0.504 0.071 RESID 261 (T): 5.042 -0.065 -6.663 1.811 -1.367 -0.430 RESID 262 (L): -1.544 0.334 -6.824 1.077 0.889 0.444 RESID 263 (H): -2.643 0.164 -6.572 0.460 0.277 -0.516 RESID 264 (R): 0.286 -0.302 -4.808 -0.204 -0.156 0.562 RESID 265 (I): -0.974 -0.075 -5.707 -0.380 -0.149 0.794 RESID 266 (V): 0.953 -0.104 -4.198 -0.003 -0.137 0.324 RESID 267 (Q): -0.427 -0.179 -6.815 0.381 -1.195 0.721 RESID 268 (E): 4.811 -0.128 -5.414 1.676 -0.013 0.307 RESID 269 (E): -0.814 -0.018 -6.695 -0.842 -0.998 -0.290 RESID 270 (G): 1.436 ----- -4.169 0.195 ----- 0.361 RESID 271 (G): 2.664 ----- -5.136 -0.958 ----- 0.998 RESID 272 (M): 2.798 -0.946 -5.973 1.355 0.355 0.772 RESID 273 (E): 0.412 -0.122 -5.373 0.563 -0.728 0.388 RESID 274 (Q): 1.284 -0.394 -6.113 -0.265 0.580 0.273 RESID 275 (T): 1.374 -0.534 -5.201 0.905 -0.878 -0.167 RESID 276 (T): 0.332 -0.266 -3.494 -0.284 -0.160 0.277 RESID 277 (K): 5.645 -0.169 -5.982 1.237 0.155 1.206 RESID 278 (D): -1.799 0.182 -7.045 -0.668 -1.095 0.258 RESID 279 (R): 3.182 0.149 -3.519 -0.178 -0.553 0.200 RESID 280 (K): -3.392 0.301 -5.590 0.227 1.899 1.142 RESID 281 (W): 1.657 -0.436 -4.653 2.025 -1.765 -0.300 RESID 282 (A): 0.026 0.189 -5.170 0.245 -0.292 0.057 RESID 283 (K): 2.561 0.005 -5.254 0.729 0.391 -0.077 RESID 284 (V): 1.354 -0.196 -5.708 0.623 -0.062 0.578 RESID 285 (A): -1.078 0.595 -5.202 0.428 0.278 0.300 RESID 286 (N): 0.669 0.100 -2.965 0.812 0.682 0.312 RESID 287 (R): 2.505 -0.024 -5.275 1.983 0.584 0.880 RESID 288 (M): -1.332 -0.420 -6.970 2.434 2.158 0.191 RESID 289 (Q): -4.077 -0.111 -5.211 0.175 -0.853 0.285 RESID 290 (Y): -1.798 0.505 ----- -1.076 0.579 0.031 RESID 291 (P): ----- 0.096 -5.203 0.073 -0.457 ----- RESID 292 (S): 1.870 0.365 ----- -0.605 -0.750 0.287 RESID 294 (K): ----- 0.184 -5.110 -0.518 -0.062 ----- RESID 295 (S): -2.321 -0.326 -1.420 -1.488 -0.380 0.512 RESID 296 (V): 1.723 -0.172 -5.135 -0.196 -0.220 0.510 RESID 297 (G): 2.952 ----- -6.358 2.028 ----- 1.022 RESID 298 (A): -3.299 -0.213 -4.142 -0.024 -0.223 -0.413 RESID 299 (T): 2.645 -0.129 -6.761 -0.322 -0.355 -0.201 RESID 300 (L): -0.941 -0.385 -6.749 0.762 -0.469 0.485 RESID 301 (K): 1.033 -0.559 -6.658 -0.400 1.099 -0.137 RESID 302 (A): -0.738 0.079 -4.197 -0.109 -0.331 -0.646 RESID 303 (H): -2.528 0.620 -4.931 -1.640 1.078 0.415 RESID 304 (Y): 4.109 -0.399 -4.129 1.108 1.762 0.710 RESID 305 (E): -1.073 -0.261 -6.852 0.438 0.792 0.559 RESID 306 (R): -2.712 -0.017 -6.476 -0.179 1.902 0.173 RESID 307 (I): -4.411 -0.210 -5.420 0.499 1.259 0.773 RESID 308 (L): -3.400 0.249 -6.195 -1.029 1.599 -0.423 RESID 309 (H): 1.104 -0.001 ----- 1.003 0.046 1.013 RESID 310 (P): ----- -0.433 -2.190 -4.901 0.472 ----- RESID 311 (F): 1.108 -1.776 -4.901 2.483 -2.279 0.179 RESID 312 (E): 0.948 -0.420 -4.182 -0.086 0.149 0.039 RESID 313 (V): -1.193 -0.068 -4.807 -0.182 0.497 0.208 RESID 314 (Y): 0.857 0.199 -4.877 -0.514 1.135 -0.123 RESID 315 (T): 0.297 -0.189 -5.937 -0.599 0.428 0.318 RESID 316 (S): -0.333 -0.049 -6.154 0.477 -0.671 -0.363 RESID 317 (G): 0.751 ----- -5.233 0.625 ----- 0.050 RESID 318 (K): -2.352 -0.095 -5.789 0.517 0.817 0.057 RESID 319 (V): -3.436 -0.100 -5.576 0.152 0.198 -0.409 DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 100 Average Difference: -0.461 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 109 Average Difference: 0.071 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 5.517 ppm Count: 100 Average Difference: 5.371 +/- 1.268 ppm DATA CS_STAT_INFO CA RMS: 1.409 ppm Count: 104 Average Difference: -0.193 +/- 1.403 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 99 Average Difference: -0.227 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 100 Average Difference: -0.242 +/- 0.493 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 119.923 1.722 RESID 215 (R): HA 4.317 4.317 4.549 -0.232 RESID 215 (R): C 171.071 171.071 176.244 -5.173 RESID 215 (R): CA 56.297 56.297 55.702 0.595 RESID 215 (R): CB 30.757 30.757 30.632 0.125 RESID 215 (R): H 8.454 8.454 8.166 0.288 RESID 216 (V): N 122.062 122.062 122.652 -0.590 RESID 216 (V): HA 4.077 4.077 4.098 -0.021 RESID 216 (V): C 170.453 170.453 175.306 -4.853 RESID 216 (V): CA 62.586 62.586 62.823 -0.237 RESID 216 (V): CB 32.944 32.944 32.009 0.935 RESID 216 (V): H 8.260 8.260 8.036 0.224 RESID 217 (Q): N 124.542 124.542 124.388 0.154 RESID 217 (Q): HA 4.313 4.313 4.676 -0.363 RESID 217 (Q): C 170.333 170.333 174.369 -4.036 RESID 217 (Q): CA 55.957 55.957 54.737 1.220 RESID 217 (Q): CB 29.771 29.771 31.494 -1.723 RESID 217 (Q): H 8.472 8.472 8.321 0.151 RESID 218 (R): N 122.742 122.742 120.477 2.265 RESID 218 (R): HA 4.320 4.320 4.724 -0.404 RESID 218 (R): C 170.932 170.932 175.065 -4.133 RESID 218 (R): CA 56.180 56.180 55.700 0.480 RESID 218 (R): CB 30.737 30.737 31.009 -0.272 RESID 218 (R): H 8.433 8.433 8.460 -0.027 RESID 219 (L): N 123.164 123.164 121.821 1.343 RESID 219 (L): HA 4.299 4.299 4.523 -0.224 RESID 219 (L): C 171.956 171.956 176.268 -4.312 RESID 219 (L): CA 56.018 56.018 54.289 1.729 RESID 219 (L): CB 42.167 42.167 42.116 0.051 RESID 219 (L): H 8.339 8.339 8.270 0.069 RESID 220 (N): N 119.025 119.025 119.158 -0.133 RESID 220 (N): HA 4.623 4.623 4.646 -0.023 RESID 220 (N): C 170.314 170.314 175.502 -5.188 RESID 220 (N): CA 53.804 53.804 53.443 0.361 RESID 220 (N): CB 38.545 38.545 39.217 -0.672 RESID 220 (N): H 8.541 8.541 7.935 0.606 RESID 221 (E): N 121.112 121.112 127.122 -6.010 RESID 221 (E): HA 4.176 4.176 4.327 -0.151 RESID 221 (E): C 171.882 171.882 176.712 -4.830 RESID 221 (E): CA 58.212 58.212 56.781 1.431 RESID 221 (E): CB 29.971 29.971 30.174 -0.203 RESID 221 (E): H 8.380 8.380 8.734 -0.354 RESID 222 (L): N 121.204 121.204 121.515 -0.311 RESID 222 (L): HA 4.224 4.224 4.274 -0.050 RESID 222 (L): C 173.228 173.228 177.051 -3.823 RESID 222 (L): CA 56.860 56.860 55.963 0.897 RESID 222 (L): CB 42.070 42.070 42.329 -0.259 RESID 222 (L): H 8.114 8.114 8.034 0.080 RESID 223 (E): N 121.068 121.068 116.720 4.348 RESID 223 (E): HA 4.164 4.164 4.329 -0.165 RESID 223 (E): C 172.352 172.352 175.435 -3.083 RESID 223 (E): CA 58.261 58.261 56.379 1.883 RESID 223 (E): CB 29.909 29.909 31.477 -1.568 RESID 223 (E): H 8.301 8.301 8.058 0.243 RESID 224 (A): N 123.492 123.492 127.207 -3.715 RESID 224 (A): HA 4.136 4.136 4.139 -0.003 RESID 224 (A): C 173.892 173.892 177.818 -3.926 RESID 224 (A): CA 54.749 54.749 52.916 1.833 RESID 224 (A): CB 18.823 18.823 18.300 0.523 RESID 224 (A): H 8.276 8.276 8.796 -0.520 RESID 225 (K): N 117.881 117.881 122.168 -4.287 RESID 225 (K): HA 4.151 4.151 4.223 -0.072 RESID 225 (K): C 172.906 172.906 175.753 -2.847 RESID 225 (K): CA 58.330 58.330 56.317 2.013 RESID 225 (K): CB 32.392 32.392 32.963 -0.571 RESID 225 (K): H 8.203 8.203 8.472 -0.269 RESID 226 (T): N 115.404 115.404 115.661 -0.257 RESID 226 (T): HA 4.003 4.003 4.155 -0.152 RESID 226 (T): C 169.899 169.899 174.963 -5.064 RESID 226 (T): CA 65.118 65.118 62.885 2.233 RESID 226 (T): CB 69.153 69.153 69.284 -0.131 RESID 226 (T): H 7.959 7.959 7.940 0.019 RESID 227 (R): N 121.500 121.500 123.530 -2.030 RESID 227 (R): HA 4.033 4.033 4.064 -0.031 RESID 227 (R): C 172.371 172.371 177.290 -4.919 RESID 227 (R): CA 58.826 58.826 58.254 0.572 RESID 227 (R): CB 29.964 29.964 30.267 -0.302 RESID 227 (R): H 8.145 8.145 8.548 -0.403 RESID 228 (V): N 118.424 118.424 118.837 -0.413 RESID 228 (V): HA 3.789 3.789 3.790 -0.001 RESID 228 (V): C 172.675 172.675 176.578 -3.903 RESID 228 (V): CA 65.835 65.835 64.534 1.301 RESID 228 (V): CB 31.967 31.967 31.306 0.660 RESID 228 (V): H 7.693 7.693 7.916 -0.223 RESID 229 (K): N 121.690 121.690 118.526 3.164 RESID 229 (K): HA 3.388 3.388 3.973 -0.585 RESID 229 (K): C 172.426 172.426 178.967 -6.541 RESID 229 (K): CA 59.579 59.579 58.903 0.676 RESID 229 (K): CB 32.353 32.353 31.709 0.644 RESID 229 (K): H 7.452 7.452 7.338 0.114 RESID 230 (L): N 118.811 118.811 119.108 -0.297 RESID 230 (L): HA 4.081 4.081 4.302 -0.221 RESID 230 (L): C 174.169 174.169 177.825 -3.656 RESID 230 (L): CA 57.723 57.723 55.471 2.252 RESID 230 (L): CB 41.559 41.559 40.374 1.185 RESID 230 (L): H 8.124 8.124 7.526 0.598 RESID 231 (N): N 118.210 118.210 119.207 -0.997 RESID 231 (N): HA 4.541 4.541 4.523 0.018 RESID 231 (N): C 171.633 171.633 177.194 -5.561 RESID 231 (N): CA 55.957 55.957 56.040 -0.083 RESID 231 (N): CB 38.407 38.407 38.098 0.309 RESID 231 (N): H 8.471 8.471 7.547 0.924 RESID 232 (F): N 121.787 121.787 118.270 3.517 RESID 232 (F): HA 4.276 4.276 4.223 0.053 RESID 232 (F): C 170.536 170.536 177.439 -6.903 RESID 232 (F): CA 61.899 61.899 61.585 0.314 RESID 232 (F): CB 39.803 39.803 38.660 1.143 RESID 232 (F): H 7.995 7.995 7.514 0.481 RESID 233 (L): N 118.634 118.634 120.670 -2.036 RESID 233 (L): HA 4.062 4.062 3.776 0.286 RESID 233 (L): C 172.260 172.260 178.116 -5.856 RESID 233 (L): CA 57.447 57.447 58.015 -0.568 RESID 233 (L): CB 41.709 41.709 41.634 0.075 RESID 233 (L): H 8.301 8.301 7.805 0.496 RESID 234 (D): N 119.355 119.355 119.429 -0.074 RESID 234 (D): HA 4.431 4.431 4.242 0.189 RESID 234 (D): C 173.053 173.053 178.889 -5.836 RESID 234 (D): CA 57.505 57.505 58.285 -0.780 RESID 234 (D): CB 41.507 41.507 40.383 1.124 RESID 234 (D): H 8.186 8.186 7.728 0.458 RESID 235 (Q): N 118.273 118.273 119.198 -0.925 RESID 235 (Q): HA 4.029 4.029 4.014 0.015 RESID 235 (Q): C 173.210 173.210 178.716 -5.506 RESID 235 (Q): CA 59.066 59.066 58.816 0.250 RESID 235 (Q): CB 28.658 28.658 28.852 -0.194 RESID 235 (Q): H 7.985 7.985 7.882 0.103 RESID 236 (I): N 119.891 119.891 119.247 0.644 RESID 236 (I): HA 3.302 3.302 3.749 -0.447 RESID 236 (I): C 171.836 171.836 177.084 -5.248 RESID 236 (I): CA 63.905 63.905 63.303 0.602 RESID 236 (I): CB 36.807 36.807 37.535 -0.728 RESID 236 (I): H 7.969 7.969 7.647 0.322 RESID 237 (A): N 124.290 124.290 123.106 1.184 RESID 237 (A): HA 4.187 4.187 3.913 0.274 RESID 237 (A): C 175.257 175.257 178.966 -3.709 RESID 237 (A): CA 55.957 55.957 55.541 0.416 RESID 237 (A): CB 18.126 18.126 17.972 0.154 RESID 237 (A): H 8.202 8.202 8.244 -0.042 RESID 238 (K): N 119.241 119.241 119.370 -0.129 RESID 238 (K): HA 4.042 4.042 4.360 -0.318 RESID 238 (K): C 173.846 173.846 178.994 -5.148 RESID 238 (K): CA 58.992 58.992 59.128 -0.136 RESID 238 (K): CB 32.298 32.298 32.443 -0.145 RESID 238 (K): H 8.264 8.264 7.675 0.589 RESID 239 (F): N 119.889 119.889 119.733 0.156 RESID 239 (F): HA 3.991 3.991 4.259 -0.268 RESID 239 (F): C 171.541 171.541 177.799 -6.258 RESID 239 (F): CA 61.034 61.034 60.856 0.178 RESID 239 (F): CB 38.849 38.849 39.206 -0.357 RESID 239 (F): H 7.962 7.962 7.647 0.315 RESID 240 (W): N 119.408 119.408 119.298 0.110 RESID 240 (W): HA 4.010 4.010 4.157 -0.147 RESID 240 (W): C 173.219 173.219 178.312 -5.093 RESID 240 (W): CA 60.877 60.877 61.080 -0.203 RESID 240 (W): CB 28.500 28.500 29.114 -0.614 RESID 240 (W): H 7.941 7.941 8.254 -0.313 RESID 241 (E): N 121.346 121.346 118.702 2.644 RESID 241 (E): HA 4.186 4.186 4.058 0.128 RESID 241 (E): C 175.645 175.645 178.293 -2.648 RESID 241 (E): CA 59.542 59.542 59.163 0.379 RESID 241 (E): CB 29.578 29.578 29.351 0.227 RESID 241 (E): H 8.270 8.270 8.198 0.072 RESID 242 (L): N 122.138 122.138 118.347 3.791 RESID 242 (L): HA 4.062 4.062 4.154 -0.092 RESID 242 (L): C 173.182 173.182 178.437 -5.255 RESID 242 (L): CA 57.447 57.447 56.215 1.232 RESID 242 (L): CB 41.423 41.423 42.022 -0.599 RESID 242 (L): H 7.992 7.992 7.340 0.652 RESID 243 (Q): N 114.935 114.935 117.409 -2.474 RESID 243 (Q): HA 4.084 4.084 4.075 0.009 RESID 243 (Q): C 171.024 171.024 178.130 -7.106 RESID 243 (Q): CA 54.743 54.743 55.913 -1.170 RESID 243 (Q): CB 28.419 28.419 28.916 -0.497 RESID 243 (Q): H 7.284 7.284 7.574 -0.290 RESID 244 (G): N 106.984 106.984 108.541 -1.557 RESID 244 (G): C 168.719 168.719 174.221 -5.502 RESID 244 (G): CA 45.416 45.416 45.016 0.400 RESID 244 (G): H 7.880 7.880 8.367 -0.487 RESID 245 (S): N 115.512 115.512 117.982 -2.470 RESID 245 (S): HA 4.748 4.748 4.541 0.207 RESID 245 (S): C 167.243 167.243 174.821 -7.578 RESID 245 (S): CA 55.630 55.630 57.370 -1.740 RESID 245 (S): CB 64.455 64.455 64.155 0.300 RESID 245 (S): H 7.967 7.967 7.915 0.052 RESID 246 (S): N 115.591 115.591 121.126 -5.535 RESID 246 (S): HA 4.401 4.401 4.449 -0.048 RESID 246 (S): C 168.193 168.193 174.284 -6.091 RESID 246 (S): CA 58.054 58.054 58.408 -0.354 RESID 246 (S): CB 64.069 64.069 63.280 0.789 RESID 246 (S): H 8.366 8.366 8.538 -0.172 RESID 247 (L): N 125.274 125.274 127.537 -2.263 RESID 247 (L): HA 3.959 3.959 3.939 0.020 RESID 247 (L): C 169.743 169.743 176.808 -7.065 RESID 247 (L): CA 55.582 55.582 54.154 1.428 RESID 247 (L): CB 42.936 42.936 42.788 0.148 RESID 247 (L): H 9.053 9.053 8.592 0.461 RESID 248 (K): N 129.804 129.804 119.372 10.432 RESID 248 (K): HA 4.468 4.468 3.926 0.542 RESID 248 (K): C 169.660 169.660 174.444 -4.784 RESID 248 (K): CA 54.318 54.318 56.736 -2.418 RESID 248 (K): CB 33.226 33.226 31.378 1.848 RESID 248 (K): H 8.121 8.121 8.403 -0.282 RESID 249 (I): N 126.783 126.783 116.898 9.885 RESID 249 (I): HA 3.991 3.991 4.343 -0.352 RESID 249 (I): CA 59.083 59.083 57.343 1.740 RESID 249 (I): CB 37.635 37.635 36.519 1.116 RESID 249 (I): H 8.674 8.674 7.964 0.710 RESID 250 (P): HA 4.372 4.372 4.199 0.173 RESID 250 (P): C 168.996 168.996 176.237 -7.241 RESID 250 (P): CA 62.193 62.193 64.043 -1.850 RESID 250 (P): CB 32.576 32.576 32.403 0.173 RESID 251 (M): N 117.438 117.438 112.546 4.892 RESID 251 (M): HA 4.763 4.763 5.033 -0.270 RESID 251 (M): C 171.144 171.144 175.487 -4.343 RESID 251 (M): CA 53.694 53.694 54.925 -1.231 RESID 251 (M): CB 33.330 33.330 37.150 -3.820 RESID 251 (M): H 8.299 8.299 7.346 0.953 RESID 252 (V): N 124.530 124.530 119.815 4.715 RESID 252 (V): HA 4.195 4.195 4.291 -0.096 RESID 252 (V): C 169.724 169.724 175.777 -6.053 RESID 252 (V): CA 61.806 61.806 63.798 -1.992 RESID 252 (V): CB 34.563 34.563 33.758 0.805 RESID 252 (V): H 8.914 8.914 8.402 0.512 RESID 253 (E): N 126.297 126.297 120.172 6.125 RESID 253 (E): HA 3.767 3.767 4.580 -0.813 RESID 253 (E): C 169.872 169.872 176.572 -6.700 RESID 253 (E): CA 57.355 57.355 56.820 0.535 RESID 253 (E): CB 27.203 27.203 29.207 -2.005 RESID 253 (E): H 9.482 9.482 8.746 0.736 RESID 254 (R): N 107.598 107.598 119.015 -11.417 RESID 254 (R): HA 3.707 3.707 4.146 -0.439 RESID 254 (R): C 169.235 169.235 175.758 -6.523 RESID 254 (R): CA 58.105 58.105 57.491 0.614 RESID 254 (R): CB 27.337 27.337 31.314 -3.977 RESID 254 (R): H 8.651 8.651 8.129 0.522 RESID 255 (K): N 118.768 118.768 116.376 2.392 RESID 255 (K): HA 4.674 4.674 4.223 0.451 RESID 255 (K): C 169.604 169.604 174.487 -4.883 RESID 255 (K): CA 54.743 54.743 56.665 -1.922 RESID 255 (K): CB 36.392 36.392 31.912 4.480 RESID 255 (K): H 7.718 7.718 8.319 -0.601 RESID 256 (A): N 126.745 126.745 123.879 2.866 RESID 256 (A): HA 4.321 4.321 4.481 -0.160 RESID 256 (A): C 173.062 173.062 176.797 -3.735 RESID 256 (A): CA 53.341 53.341 51.280 2.061 RESID 256 (A): CB 18.347 18.347 20.354 -2.007 RESID 256 (A): H 8.762 8.762 7.956 0.806 RESID 257 (L): N 125.939 125.939 122.624 3.315 RESID 257 (L): HA 4.180 4.180 4.518 -0.338 RESID 257 (L): C 169.604 169.604 175.938 -6.334 RESID 257 (L): CA 55.245 55.245 53.500 1.745 RESID 257 (L): CB 43.351 43.351 40.863 2.488 RESID 257 (L): H 8.397 8.397 8.358 0.039 RESID 258 (D): N 126.703 126.703 126.357 0.346 RESID 258 (D): HA 4.755 4.755 4.860 -0.105 RESID 258 (D): C 169.936 169.936 176.482 -6.546 RESID 258 (D): CA 52.370 52.370 53.826 -1.456 RESID 258 (D): CB 39.456 39.456 40.528 -1.072 RESID 258 (D): H 8.766 8.766 8.067 0.699 RESID 259 (L): N 125.336 125.336 124.956 0.380 RESID 259 (L): HA 3.981 3.981 4.121 -0.140 RESID 259 (L): C 172.352 172.352 177.371 -5.019 RESID 259 (L): CA 57.778 57.778 57.750 0.028 RESID 259 (L): CB 43.209 43.209 42.166 1.043 RESID 259 (L): H 8.116 8.116 7.935 0.181 RESID 260 (Y): N 117.813 117.813 119.747 -1.934 RESID 260 (Y): HA 3.682 3.682 4.127 -0.445 RESID 260 (Y): C 171.089 171.089 177.730 -6.641 RESID 260 (Y): CA 61.747 61.747 62.299 -0.552 RESID 260 (Y): CB 38.406 38.406 37.823 0.583 RESID 260 (Y): H 8.477 8.477 8.430 0.047 RESID 261 (T): N 118.866 118.866 113.580 5.286 RESID 261 (T): HA 3.827 3.827 3.820 0.007 RESID 261 (T): C 169.604 169.604 176.381 -6.777 RESID 261 (T): CA 67.637 67.637 65.412 2.224 RESID 261 (T): CB 67.215 67.215 68.346 -1.131 RESID 261 (T): H 7.916 7.916 8.089 -0.173 RESID 262 (L): N 120.913 120.913 122.216 -1.303 RESID 262 (L): HA 4.379 4.379 4.087 0.292 RESID 262 (L): C 171.467 171.467 177.859 -6.392 RESID 262 (L): CA 58.716 58.716 57.968 0.748 RESID 262 (L): CB 42.050 42.050 41.862 0.188 RESID 262 (L): H 8.140 8.140 7.760 0.380 RESID 263 (H): N 116.373 116.373 118.773 -2.400 RESID 263 (H): HA 4.489 4.489 4.478 0.011 RESID 263 (H): C 171.098 171.098 177.636 -6.538 RESID 263 (H): CA 60.910 60.910 59.787 1.123 RESID 263 (H): CB 30.350 30.350 29.855 0.495 RESID 263 (H): H 8.079 8.079 8.286 -0.207 RESID 264 (R): N 119.190 119.190 118.614 0.576 RESID 264 (R): HA 3.564 3.564 3.875 -0.311 RESID 264 (R): C 173.763 173.763 178.578 -4.815 RESID 264 (R): CA 59.263 59.263 59.630 -0.367 RESID 264 (R): CB 29.798 29.798 29.987 -0.189 RESID 264 (R): H 8.242 8.242 7.433 0.809 RESID 265 (I): N 119.519 119.519 120.893 -1.374 RESID 265 (I): HA 3.510 3.510 3.600 -0.090 RESID 265 (I): C 172.260 172.260 178.034 -5.774 RESID 265 (I): CA 64.922 64.922 65.294 -0.372 RESID 265 (I): CB 37.464 37.464 37.649 -0.185 RESID 265 (I): H 8.680 8.680 7.956 0.724 RESID 266 (V): N 119.176 119.176 118.477 0.699 RESID 266 (V): HA 3.055 3.055 3.297 -0.242 RESID 266 (V): C 173.616 173.616 178.062 -4.446 RESID 266 (V): CA 66.994 66.994 66.049 0.945 RESID 266 (V): CB 30.737 30.737 30.323 0.414 RESID 266 (V): H 8.173 8.173 7.719 0.454 RESID 267 (Q): N 118.481 118.481 119.501 -1.020 RESID 267 (Q): HA 3.680 3.680 3.737 -0.057 RESID 267 (Q): C 171.080 171.080 178.065 -6.985 RESID 267 (Q): CA 59.044 59.044 58.842 0.202 RESID 267 (Q): CB 27.370 27.370 28.508 -1.138 RESID 267 (Q): H 8.205 8.205 7.682 0.523 RESID 268 (E): N 122.392 122.392 116.849 5.543 RESID 268 (E): HA 3.915 3.915 4.053 -0.138 RESID 268 (E): C 173.145 173.145 178.638 -5.493 RESID 268 (E): CA 59.541 59.541 57.975 1.566 RESID 268 (E): CB 29.541 29.541 29.258 0.283 RESID 268 (E): H 8.096 8.096 7.971 0.125 RESID 269 (E): N 116.107 116.107 119.021 -2.914 RESID 269 (E): HA 4.172 4.172 4.107 0.065 RESID 269 (E): C 170.075 170.075 177.760 -7.685 RESID 269 (E): CA 55.508 55.508 57.319 -1.811 RESID 269 (E): CB 28.751 28.751 30.415 -1.664 RESID 269 (E): H 7.553 7.553 7.649 -0.096 RESID 270 (G): N 104.662 104.662 104.534 0.128 RESID 270 (G): C 169.549 169.549 173.514 -3.965 RESID 270 (G): CA 44.657 44.657 44.718 -0.061 RESID 270 (G): H 7.465 7.465 8.008 -0.543 RESID 271 (G): N 109.997 109.997 107.604 2.393 RESID 271 (G): C 168.682 168.682 175.030 -6.348 RESID 271 (G): CA 43.366 43.366 44.862 -1.496 RESID 271 (G): H 8.552 8.552 7.744 0.808 RESID 272 (M): N 122.785 122.785 120.817 1.968 RESID 272 (M): HA 3.193 3.193 3.866 -0.673 RESID 272 (M): C 171.430 171.430 177.582 -6.152 RESID 272 (M): CA 60.454 60.454 59.059 1.395 RESID 272 (M): CB 33.272 33.272 32.240 1.032 RESID 272 (M): H 9.315 9.315 8.536 0.779 RESID 273 (E): N 117.923 117.923 120.318 -2.395 RESID 273 (E): HA 3.996 3.996 4.100 -0.104 RESID 273 (E): C 173.920 173.920 179.309 -5.389 RESID 273 (E): CA 60.317 60.317 59.970 0.347 RESID 273 (E): CB 28.529 28.529 28.352 0.176 RESID 273 (E): H 8.965 8.965 8.361 0.604 RESID 274 (Q): N 120.947 120.947 118.940 2.007 RESID 274 (Q): HA 3.715 3.715 4.104 -0.389 RESID 274 (Q): C 172.048 172.048 178.294 -6.246 RESID 274 (Q): CA 58.606 58.606 58.686 -0.080 RESID 274 (Q): CB 28.441 28.441 28.509 -0.068 RESID 274 (Q): H 8.502 8.502 7.731 0.771 RESID 275 (T): N 116.860 116.860 115.126 1.734 RESID 275 (T): HA 3.426 3.426 3.880 -0.454 RESID 275 (T): C 171.172 171.172 176.481 -5.309 RESID 275 (T): CA 67.372 67.372 66.742 0.630 RESID 275 (T): CB 66.884 66.884 67.612 -0.728 RESID 275 (T): H 7.837 7.837 8.351 -0.514 RESID 276 (T): N 118.811 118.811 117.061 1.750 RESID 276 (T): HA 4.239 4.239 4.567 -0.328 RESID 276 (T): C 172.362 172.362 175.817 -3.455 RESID 276 (T): CA 66.534 66.534 66.314 0.219 RESID 276 (T): CB 68.755 68.755 68.893 -0.138 RESID 276 (T): H 8.300 8.300 7.981 0.319 RESID 277 (K): N 125.636 125.636 121.183 4.453 RESID 277 (K): HA 3.974 3.974 4.075 -0.101 RESID 277 (K): C 172.352 172.352 178.381 -6.029 RESID 277 (K): CA 60.096 60.096 59.217 0.879 RESID 277 (K): CB 32.613 32.613 32.674 -0.061 RESID 277 (K): H 8.894 8.894 7.509 1.385 RESID 278 (D): N 115.675 115.675 117.081 -1.406 RESID 278 (D): HA 4.726 4.726 4.559 0.167 RESID 278 (D): C 169.060 169.060 175.962 -6.902 RESID 278 (D): CA 54.301 54.301 54.500 -0.199 RESID 278 (D): CB 40.229 40.229 41.107 -0.878 RESID 278 (D): H 8.205 8.205 8.267 -0.062 RESID 279 (R): N 117.481 117.481 114.415 3.066 RESID 279 (R): HA 4.261 4.261 4.072 0.189 RESID 279 (R): C 171.937 171.937 176.155 -4.218 RESID 279 (R): CA 57.171 57.171 56.818 0.353 RESID 279 (R): CB 26.583 26.583 26.807 -0.224 RESID 279 (R): H 7.860 7.860 7.673 0.187 RESID 280 (K): N 114.580 114.580 117.789 -3.209 RESID 280 (K): HA 4.763 4.763 4.344 0.419 RESID 280 (K): C 171.522 171.522 177.126 -5.604 RESID 280 (K): CA 55.736 55.736 55.471 0.265 RESID 280 (K): CB 33.772 33.772 30.992 2.780 RESID 280 (K): H 8.639 8.639 7.659 0.980 RESID 281 (W): N 121.950 121.950 120.358 1.592 RESID 281 (W): HA 3.907 3.907 4.325 -0.418 RESID 281 (W): C 172.813 172.813 177.277 -4.464 RESID 281 (W): CA 62.138 62.138 59.841 2.297 RESID 281 (W): CB 27.205 27.205 28.665 -1.460 RESID 281 (W): H 8.054 8.054 8.121 -0.067 RESID 282 (A): N 121.291 121.291 121.415 -0.124 RESID 282 (A): HA 4.254 4.254 4.031 0.223 RESID 282 (A): C 174.169 174.169 179.221 -5.052 RESID 282 (A): CA 55.165 55.165 54.956 0.209 RESID 282 (A): CB 17.947 17.947 18.220 -0.273 RESID 282 (A): H 8.646 8.646 8.214 0.432 RESID 283 (K): N 121.568 121.568 118.098 3.470 RESID 283 (K): HA 4.069 4.069 4.130 -0.061 RESID 283 (K): C 173.588 173.588 178.942 -5.354 RESID 283 (K): CA 59.157 59.157 58.282 0.875 RESID 283 (K): CB 32.282 32.282 32.059 0.223 RESID 283 (K): H 7.377 7.377 7.563 -0.186 RESID 284 (V): N 120.437 120.437 119.255 1.182 RESID 284 (V): HA 3.243 3.243 3.623 -0.380 RESID 284 (V): C 171.818 171.818 177.528 -5.710 RESID 284 (V): CA 67.104 67.104 65.813 1.291 RESID 284 (V): CB 31.233 31.233 31.549 -0.316 RESID 284 (V): H 7.910 7.910 7.289 0.621 RESID 285 (A): N 119.442 119.442 121.629 -2.187 RESID 285 (A): HA 4.025 4.025 3.885 0.140 RESID 285 (A): C 173.726 173.726 179.214 -5.488 RESID 285 (A): CA 55.736 55.736 55.249 0.487 RESID 285 (A): CB 18.458 18.458 18.549 -0.091 RESID 285 (A): H 8.114 8.114 7.942 0.172 RESID 286 (N): N 117.215 117.215 115.704 1.511 RESID 286 (N): HA 4.578 4.578 4.547 0.031 RESID 286 (N): C 174.575 174.575 177.992 -3.417 RESID 286 (N): CA 56.729 56.729 55.261 1.468 RESID 286 (N): CB 39.401 39.401 37.745 1.656 RESID 286 (N): H 8.245 8.245 8.051 0.194 RESID 287 (R): N 121.814 121.814 119.619 2.195 RESID 287 (R): HA 4.066 4.066 4.179 -0.113 RESID 287 (R): C 172.528 172.528 177.335 -4.807 RESID 287 (R): CA 59.916 59.916 58.001 1.915 RESID 287 (R): CB 30.180 30.180 29.796 0.384 RESID 287 (R): H 8.750 8.750 7.710 1.040 RESID 288 (M): N 117.248 117.248 116.682 0.566 RESID 288 (M): HA 4.176 4.176 4.651 -0.475 RESID 288 (M): C 168.313 168.313 175.490 -7.177 RESID 288 (M): CA 56.453 56.453 54.251 2.202 RESID 288 (M): CB 33.441 33.441 32.236 1.205 RESID 288 (M): H 7.774 7.774 7.851 -0.077 RESID 289 (Q): N 110.683 110.683 113.985 -3.302 RESID 289 (Q): HA 3.892 3.892 3.975 -0.083 RESID 289 (Q): C 170.075 170.075 175.278 -5.203 RESID 289 (Q): CA 57.138 57.138 56.726 0.412 RESID 289 (Q): CB 25.218 25.218 25.791 -0.573 RESID 289 (Q): H 7.901 7.901 7.594 0.307 RESID 290 (Y): N 118.584 118.584 119.818 -1.234 RESID 290 (Y): HA 4.894 4.894 4.439 0.455 RESID 290 (Y): CA 56.910 56.910 58.480 -1.569 RESID 290 (Y): CB 37.918 37.918 38.062 -0.144 RESID 290 (Y): H 7.913 7.913 7.576 0.337 RESID 291 (P): HA 4.510 4.510 4.452 0.058 RESID 291 (P): C 171.615 171.615 176.442 -4.827 RESID 291 (P): CA 63.043 63.043 62.806 0.237 RESID 291 (P): CB 32.131 32.131 32.674 -0.543 RESID 292 (S): N 117.068 117.068 113.428 3.640 RESID 292 (S): HA 4.740 4.740 4.440 0.300 RESID 292 (S): CA 58.109 58.109 58.878 -0.769 RESID 292 (S): CB 62.617 62.617 62.919 -0.302 RESID 292 (S): H 8.594 8.594 8.290 0.304 RESID 294 (K): HA 4.224 4.224 4.383 -0.159 RESID 294 (K): C 172.565 172.565 178.336 -5.771 RESID 294 (K): CA 58.109 58.109 57.377 0.732 RESID 294 (K): CB 32.392 32.392 32.608 -0.216 RESID 295 (S): N 113.901 113.901 115.927 -2.026 RESID 295 (S): HA 3.892 3.892 4.147 -0.255 RESID 295 (S): C 175.027 175.027 176.135 -1.108 RESID 295 (S): CA 59.599 59.599 61.220 -1.621 RESID 295 (S): CB 62.579 62.579 62.842 -0.263 RESID 295 (S): H 8.223 8.223 8.497 -0.274 RESID 296 (V): N 122.443 122.443 117.292 5.151 RESID 296 (V): HA 3.760 3.760 3.744 0.016 RESID 296 (V): C 172.288 172.288 177.573 -5.285 RESID 296 (V): CA 65.247 65.247 65.553 -0.306 RESID 296 (V): CB 31.564 31.564 31.108 0.456 RESID 296 (V): H 8.093 8.093 7.322 0.771 RESID 297 (G): N 109.331 109.331 107.679 1.652 RESID 297 (G): C 168.811 168.811 175.283 -6.472 RESID 297 (G): CA 48.286 48.286 46.797 1.488 RESID 297 (G): H 8.725 8.725 7.599 1.126 RESID 298 (A): N 121.568 121.568 124.060 -2.492 RESID 298 (A): HA 3.856 3.856 3.942 -0.086 RESID 298 (A): C 175.091 175.091 179.587 -4.496 RESID 298 (A): CA 54.687 54.687 54.753 -0.066 RESID 298 (A): CB 18.016 18.016 18.236 -0.220 RESID 298 (A): H 7.739 7.739 7.731 0.008 RESID 299 (T): N 118.554 118.554 116.373 2.181 RESID 299 (T): HA 3.750 3.750 3.799 -0.049 RESID 299 (T): C 169.743 169.743 176.531 -6.788 RESID 299 (T): CA 66.001 66.001 66.751 -0.750 RESID 299 (T): CB 68.374 68.374 68.661 -0.287 RESID 299 (T): H 7.697 7.697 7.770 -0.073 RESID 300 (L): N 120.264 120.264 121.853 -1.589 RESID 300 (L): HA 3.900 3.900 4.194 -0.294 RESID 300 (L): C 171.854 171.854 178.537 -6.683 RESID 300 (L): CA 58.385 58.385 57.535 0.850 RESID 300 (L): CB 41.183 41.183 41.441 -0.258 RESID 300 (L): H 8.235 8.235 7.561 0.674 RESID 301 (K): N 120.637 120.637 119.601 1.036 RESID 301 (K): HA 1.850 1.850 2.403 -0.553 RESID 301 (K): C 171.753 171.753 178.343 -6.590 RESID 301 (K): CA 58.495 58.495 58.713 -0.218 RESID 301 (K): CB 32.464 32.464 31.401 1.063 RESID 301 (K): H 7.562 7.562 7.663 -0.101 RESID 302 (A): N 118.934 118.934 120.294 -1.360 RESID 302 (A): HA 4.040 4.040 3.937 0.103 RESID 302 (A): C 175.691 175.691 179.809 -4.118 RESID 302 (A): CA 54.687 54.687 54.806 -0.119 RESID 302 (A): CB 17.685 17.685 17.978 -0.293 RESID 302 (A): H 7.042 7.042 7.507 -0.465 RESID 303 (H): N 115.831 115.831 118.208 -2.377 RESID 303 (H): HA 4.748 4.748 4.116 0.632 RESID 303 (H): C 172.906 172.906 177.947 -5.041 RESID 303 (H): CA 58.716 58.716 59.668 -0.952 RESID 303 (H): CB 31.078 31.078 29.824 1.254 RESID 303 (H): H 7.970 7.970 7.528 0.442 RESID 304 (Y): N 122.513 122.513 118.493 4.020 RESID 304 (Y): HA 3.789 3.789 4.221 -0.432 RESID 304 (Y): C 174.372 174.372 178.760 -4.388 RESID 304 (Y): CA 63.020 63.020 61.861 1.159 RESID 304 (Y): CB 39.897 39.897 38.185 1.712 RESID 304 (Y): H 9.226 9.226 8.286 0.940 RESID 305 (E): N 119.209 119.209 118.882 0.327 RESID 305 (E): HA 4.055 4.055 4.574 -0.519 RESID 305 (E): C 172.435 172.435 178.544 -6.109 RESID 305 (E): CA 59.875 59.875 59.002 0.873 RESID 305 (E): CB 30.225 30.225 29.459 0.766 RESID 305 (E): H 8.955 8.955 8.224 0.731 RESID 306 (R): N 115.344 115.344 116.699 -1.355 RESID 306 (R): HA 4.353 4.353 4.621 -0.268 RESID 306 (R): C 172.076 172.076 177.929 -5.853 RESID 306 (R): CA 58.661 58.661 57.901 0.760 RESID 306 (R): CB 31.951 31.951 30.875 1.076 RESID 306 (R): H 7.963 7.963 7.843 0.120 RESID 307 (I): N 113.560 113.560 118.219 -4.659 RESID 307 (I): HA 4.272 4.272 4.332 -0.060 RESID 307 (I): C 171.301 171.301 177.026 -5.725 RESID 307 (I): CA 64.037 64.037 63.295 0.742 RESID 307 (I): CB 40.427 40.427 39.722 0.705 RESID 307 (I): H 8.483 8.483 8.007 0.476 RESID 308 (L): N 116.991 116.991 120.498 -3.507 RESID 308 (L): HA 4.615 4.615 4.270 0.345 RESID 308 (L): C 173.053 173.053 178.303 -5.250 RESID 308 (L): CA 56.453 56.453 57.169 -0.716 RESID 308 (L): CB 43.376 43.376 42.645 0.731 RESID 308 (L): H 7.531 7.531 7.774 -0.243 RESID 309 (H): N 120.003 120.003 117.952 2.051 RESID 309 (H): HA 4.895 4.895 4.743 0.152 RESID 309 (H): CA 61.036 61.036 60.706 0.330 RESID 309 (H): CB 28.143 28.143 28.004 0.139 RESID 309 (H): H 8.995 8.995 8.020 0.975 RESID 310 (P): HA 4.025 4.025 4.407 -0.382 RESID 310 (P): C 173.856 173.856 176.871 -3.015 RESID 310 (P): CA 59.146 59.146 64.669 -5.523 RESID 310 (P): CB 31.957 31.957 31.755 0.202 RESID 311 (F): N 119.891 119.891 117.379 2.512 RESID 311 (F): HA 2.744 2.744 4.628 -1.884 RESID 311 (F): C 171.117 171.117 175.532 -4.415 RESID 311 (F): CA 59.448 59.448 56.417 3.031 RESID 311 (F): CB 38.849 38.849 40.751 -1.902 RESID 311 (F): H 7.967 7.967 7.545 0.422 RESID 312 (E): N 122.354 122.354 120.658 1.696 RESID 312 (E): HA 3.739 3.739 4.080 -0.341 RESID 312 (E): C 173.588 173.588 177.190 -3.602 RESID 312 (E): CA 58.882 58.882 58.823 0.059 RESID 312 (E): CB 28.936 28.936 28.960 -0.024 RESID 312 (E): H 8.248 8.248 8.004 0.244 RESID 313 (V): N 119.330 119.330 118.965 0.365 RESID 313 (V): HA 3.575 3.575 3.703 -0.128 RESID 313 (V): C 173.007 173.007 177.085 -4.078 RESID 313 (V): CA 65.614 65.614 65.174 0.440 RESID 313 (V): CB 31.895 31.895 30.781 1.114 RESID 313 (V): H 7.916 7.916 7.731 0.185 RESID 314 (Y): N 120.958 120.958 120.339 0.619 RESID 314 (Y): HA 4.179 4.179 4.289 -0.110 RESID 314 (Y): C 172.122 172.122 176.905 -4.783 RESID 314 (Y): CA 60.744 60.744 59.948 0.796 RESID 314 (Y): CB 39.361 39.361 38.859 0.502 RESID 314 (Y): H 7.397 7.397 7.602 -0.205 RESID 315 (T): N 110.904 110.904 112.099 -1.195 RESID 315 (T): HA 3.715 3.715 4.016 -0.301 RESID 315 (T): C 170.111 170.111 174.479 -4.368 RESID 315 (T): CA 63.885 63.885 61.846 2.039 RESID 315 (T): CB 69.201 69.201 69.425 -0.224 RESID 315 (T): H 7.851 7.851 7.521 0.330 RESID 316 (S): N 116.462 116.462 114.265 2.197 RESID 316 (S): HA 4.261 4.261 4.300 -0.039 RESID 316 (S): C 169.678 169.678 173.664 -3.986 RESID 316 (S): CA 59.971 59.971 59.252 0.720 RESID 316 (S): CB 63.498 63.498 63.255 0.243 RESID 316 (S): H 7.668 7.668 7.263 0.405 RESID 317 (G): N 109.331 109.331 108.294 1.037 RESID 317 (G): C 168.452 168.452 174.109 -5.657 RESID 317 (G): CA 45.471 45.471 45.554 -0.083 RESID 317 (G): H 7.915 7.915 8.593 -0.678 RESID 318 (K): N 120.383 120.383 122.312 -1.929 RESID 318 (K): HA 4.313 4.313 4.554 -0.241 RESID 318 (K): C 170.333 170.333 175.765 -5.432 RESID 318 (K): CA 56.053 56.053 55.775 0.278 RESID 318 (K): CB 33.275 33.275 32.274 1.001 RESID 318 (K): H 7.667 7.667 8.379 -0.712 RESID 319 (V): N 121.568 121.568 123.468 -1.900 RESID 319 (V): HA 4.077 4.077 4.302 -0.225 RESID 319 (V): C 169.632 169.632 173.810 -4.178 RESID 319 (V): CA 62.560 62.560 61.352 1.208 RESID 319 (V): CB 32.889 32.889 30.746 2.143 RESID 319 (V): H 8.065 8.065 8.114 -0.049 N HA C CA CB H RESID 216 (V): -0.590 -0.021 -4.853 -0.237 0.935 0.224 RESID 217 (Q): 0.154 -0.363 -4.036 1.220 -1.723 0.151 RESID 218 (R): 2.265 -0.404 -4.133 0.480 -0.272 -0.027 RESID 219 (L): 1.343 -0.224 -4.312 1.729 0.051 0.069 RESID 220 (N): -0.133 -0.023 -5.188 0.361 -0.672 0.606 RESID 221 (E): -6.010 -0.151 -4.830 1.431 -0.203 -0.354 RESID 222 (L): -0.311 -0.050 -3.823 0.897 -0.259 0.080 RESID 223 (E): 4.348 -0.165 -3.083 1.883 -1.568 0.243 RESID 224 (A): -3.715 -0.003 -3.926 1.833 0.523 -0.520 RESID 225 (K): -4.287 -0.072 -2.847 2.013 -0.571 -0.269 RESID 226 (T): -0.257 -0.152 -5.064 2.233 -0.131 0.019 RESID 227 (R): -2.030 -0.031 -4.919 0.572 -0.302 -0.403 RESID 228 (V): -0.413 -0.001 -3.903 1.301 0.660 -0.223 RESID 229 (K): 3.164 -0.585 -6.541 0.676 0.644 0.114 RESID 230 (L): -0.297 -0.221 -3.656 2.252 1.185 0.598 RESID 231 (N): -0.997 0.018 -5.561 -0.083 0.309 0.924 RESID 232 (F): 3.517 0.053 -6.903 0.314 1.143 0.481 RESID 233 (L): -2.036 0.286 -5.856 -0.568 0.075 0.496 RESID 234 (D): -0.074 0.189 -5.836 -0.780 1.124 0.458 RESID 235 (Q): -0.925 0.015 -5.506 0.250 -0.194 0.103 RESID 236 (I): 0.644 -0.447 -5.248 0.602 -0.728 0.322 RESID 237 (A): 1.184 0.274 -3.709 0.416 0.154 -0.042 RESID 238 (K): -0.129 -0.318 -5.148 -0.136 -0.145 0.589 RESID 239 (F): 0.156 -0.268 -6.258 0.178 -0.357 0.315 RESID 240 (W): 0.110 -0.147 -5.093 -0.203 -0.614 -0.313 RESID 241 (E): 2.644 0.128 -2.648 0.379 0.227 0.072 RESID 242 (L): 3.791 -0.092 -5.255 1.232 -0.599 0.652 RESID 243 (Q): -2.474 0.009 -7.106 -1.170 -0.497 -0.290 RESID 244 (G): -1.557 ----- -5.502 0.400 ----- -0.487 RESID 245 (S): -2.470 0.207 -7.578 -1.740 0.300 0.052 RESID 246 (S): -5.535 -0.048 -6.091 -0.354 0.789 -0.172 RESID 247 (L): -2.263 0.020 -7.065 1.428 0.148 0.461 RESID 248 (K): 10.432 0.542 -4.784 -2.418 1.848 -0.282 RESID 249 (I): 9.885 -0.352 ----- 1.740 1.116 0.710 RESID 250 (P): ----- 0.173 -7.241 -1.850 0.173 ----- RESID 251 (M): 4.892 -0.270 -4.343 -1.231 -3.820 0.953 RESID 252 (V): 4.715 -0.096 -6.053 -1.992 0.805 0.512 RESID 253 (E): 6.125 -0.813 -6.700 0.535 -2.005 0.736 RESID 254 (R): -11.417 -0.439 -6.523 0.614 -3.977 0.522 RESID 255 (K): 2.392 0.451 -4.883 -1.922 4.480 -0.601 RESID 256 (A): 2.866 -0.160 -3.735 2.061 -2.007 0.806 RESID 257 (L): 3.315 -0.338 -6.334 1.745 2.488 0.039 RESID 258 (D): 0.346 -0.105 -6.546 -1.456 -1.072 0.699 RESID 259 (L): 0.380 -0.140 -5.019 0.028 1.043 0.181 RESID 260 (Y): -1.934 -0.445 -6.641 -0.552 0.583 0.047 RESID 261 (T): 5.286 0.007 -6.777 2.224 -1.131 -0.173 RESID 262 (L): -1.303 0.292 -6.392 0.748 0.188 0.380 RESID 263 (H): -2.400 0.011 -6.538 1.123 0.495 -0.207 RESID 264 (R): 0.576 -0.311 -4.815 -0.367 -0.189 0.809 RESID 265 (I): -1.374 -0.090 -5.774 -0.372 -0.185 0.724 RESID 266 (V): 0.699 -0.242 -4.446 0.945 0.414 0.454 RESID 267 (Q): -1.020 -0.057 -6.985 0.202 -1.138 0.523 RESID 268 (E): 5.543 -0.138 -5.493 1.566 0.283 0.125 RESID 269 (E): -2.914 0.065 -7.685 -1.811 -1.664 -0.096 RESID 270 (G): 0.128 ----- -3.965 -0.061 ----- -0.543 RESID 271 (G): 2.393 ----- -6.348 -1.496 ----- 0.808 RESID 272 (M): 1.968 -0.673 -6.152 1.395 1.032 0.779 RESID 273 (E): -2.395 -0.104 -5.389 0.347 0.176 0.604 RESID 274 (Q): 2.007 -0.389 -6.246 -0.080 -0.068 0.771 RESID 275 (T): 1.734 -0.454 -5.309 0.630 -0.728 -0.514 RESID 276 (T): 1.750 -0.328 -3.455 0.219 -0.138 0.319 RESID 277 (K): 4.453 -0.101 -6.029 0.879 -0.061 1.385 RESID 278 (D): -1.406 0.167 -6.902 -0.199 -0.878 -0.062 RESID 279 (R): 3.066 0.189 -4.218 0.353 -0.224 0.187 RESID 280 (K): -3.209 0.419 -5.604 0.265 2.780 0.980 RESID 281 (W): 1.592 -0.418 -4.464 2.297 -1.460 -0.067 RESID 282 (A): -0.124 0.223 -5.052 0.209 -0.273 0.432 RESID 283 (K): 3.470 -0.061 -5.354 0.875 0.223 -0.186 RESID 284 (V): 1.182 -0.380 -5.710 1.291 -0.316 0.621 RESID 285 (A): -2.187 0.140 -5.488 0.487 -0.091 0.172 RESID 286 (N): 1.511 0.031 -3.417 1.468 1.656 0.194 RESID 287 (R): 2.195 -0.113 -4.807 1.915 0.384 1.040 RESID 288 (M): 0.566 -0.475 -7.177 2.202 1.205 -0.077 RESID 289 (Q): -3.302 -0.083 -5.203 0.412 -0.573 0.307 RESID 290 (Y): -1.234 0.455 ----- -1.569 -0.144 0.337 RESID 291 (P): ----- 0.058 -4.827 0.237 -0.543 ----- RESID 292 (S): 3.640 0.300 ----- -0.769 -0.302 0.304 RESID 294 (K): ----- -0.159 -5.771 0.732 -0.216 ----- RESID 295 (S): -2.026 -0.255 -1.108 -1.621 -0.263 -0.274 RESID 296 (V): 5.151 0.016 -5.285 -0.306 0.456 0.771 RESID 297 (G): 1.652 ----- -6.472 1.488 ----- 1.126 RESID 298 (A): -2.492 -0.086 -4.496 -0.066 -0.220 0.008 RESID 299 (T): 2.181 -0.049 -6.788 -0.750 -0.287 -0.073 RESID 300 (L): -1.589 -0.294 -6.683 0.850 -0.258 0.674 RESID 301 (K): 1.036 -0.553 -6.590 -0.218 1.063 -0.101 RESID 302 (A): -1.360 0.103 -4.118 -0.119 -0.293 -0.465 RESID 303 (H): -2.377 0.632 -5.041 -0.952 1.254 0.442 RESID 304 (Y): 4.020 -0.432 -4.388 1.159 1.712 0.940 RESID 305 (E): 0.327 -0.519 -6.109 0.873 0.766 0.731 RESID 306 (R): -1.355 -0.268 -5.853 0.760 1.076 0.120 RESID 307 (I): -4.659 -0.060 -5.725 0.742 0.705 0.476 RESID 308 (L): -3.507 0.345 -5.250 -0.716 0.731 -0.243 RESID 309 (H): 2.051 0.152 ----- 0.330 0.139 0.975 RESID 310 (P): ----- -0.382 -3.015 -5.523 0.202 ----- RESID 311 (F): 2.512 -1.884 -4.415 3.031 -1.902 0.422 RESID 312 (E): 1.696 -0.341 -3.602 0.059 -0.024 0.244 RESID 313 (V): 0.365 -0.128 -4.078 0.440 1.114 0.185 RESID 314 (Y): 0.619 -0.110 -4.783 0.796 0.502 -0.205 RESID 315 (T): -1.195 -0.301 -4.368 2.039 -0.224 0.330 RESID 316 (S): 2.197 -0.039 -3.986 0.720 0.243 0.405 RESID 317 (G): 1.037 ----- -5.657 -0.083 ----- -0.678 RESID 318 (K): -1.929 -0.241 -5.432 0.278 1.001 -0.712 RESID 319 (V): -1.900 -0.225 -4.178 1.208 2.143 -0.049 DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 100 Average Difference: -0.419 +/- 3.132 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 109 Average Difference: 0.099 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 5.385 ppm Count: 100 Average Difference: 5.247 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.291 ppm Count: 104 Average Difference: -0.341 +/- 1.251 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 99 Average Difference: -0.074 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 100 Average Difference: -0.239 +/- 0.450 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 120.721 0.924 RESID 215 (R): HA 4.317 4.317 4.168 0.149 RESID 215 (R): C 171.071 171.071 175.758 -4.687 RESID 215 (R): CA 56.297 56.297 56.124 0.173 RESID 215 (R): CB 30.757 30.757 29.206 1.551 RESID 215 (R): H 8.454 8.454 8.404 0.050 RESID 216 (V): N 122.062 122.062 120.282 1.780 RESID 216 (V): HA 4.077 4.077 3.975 0.102 RESID 216 (V): C 170.453 170.453 175.898 -5.445 RESID 216 (V): CA 62.586 62.586 62.219 0.367 RESID 216 (V): CB 32.944 32.944 31.614 1.330 RESID 216 (V): H 8.260 8.260 8.289 -0.029 RESID 217 (Q): N 124.542 124.542 126.964 -2.422 RESID 217 (Q): HA 4.313 4.313 4.161 0.152 RESID 217 (Q): C 170.333 170.333 175.597 -5.264 RESID 217 (Q): CA 55.957 55.957 57.163 -1.206 RESID 217 (Q): CB 29.771 29.771 28.782 0.989 RESID 217 (Q): H 8.472 8.472 8.192 0.280 RESID 218 (R): N 122.742 122.742 116.498 6.244 RESID 218 (R): HA 4.320 4.320 4.489 -0.169 RESID 218 (R): C 170.932 170.932 174.141 -3.209 RESID 218 (R): CA 56.180 56.180 55.338 0.842 RESID 218 (R): CB 30.737 30.737 31.341 -0.604 RESID 218 (R): H 8.433 8.433 7.498 0.935 RESID 219 (L): N 123.164 123.164 120.759 2.405 RESID 219 (L): HA 4.299 4.299 4.427 -0.128 RESID 219 (L): C 171.956 171.956 176.918 -4.962 RESID 219 (L): CA 56.018 56.018 54.685 1.333 RESID 219 (L): CB 42.167 42.167 42.594 -0.427 RESID 219 (L): H 8.339 8.339 8.363 -0.024 RESID 220 (N): N 119.025 119.025 118.212 0.813 RESID 220 (N): HA 4.623 4.623 4.507 0.116 RESID 220 (N): C 170.314 170.314 175.022 -4.708 RESID 220 (N): CA 53.804 53.804 53.186 0.618 RESID 220 (N): CB 38.545 38.545 38.486 0.059 RESID 220 (N): H 8.541 8.541 8.281 0.260 RESID 221 (E): N 121.112 121.112 117.145 3.967 RESID 221 (E): HA 4.176 4.176 4.210 -0.034 RESID 221 (E): C 171.882 171.882 176.629 -4.747 RESID 221 (E): CA 58.212 58.212 56.794 1.418 RESID 221 (E): CB 29.971 29.971 29.946 0.025 RESID 221 (E): H 8.380 8.380 8.479 -0.099 RESID 222 (L): N 121.204 121.204 121.533 -0.329 RESID 222 (L): HA 4.224 4.224 4.155 0.069 RESID 222 (L): C 173.228 173.228 176.874 -3.646 RESID 222 (L): CA 56.860 56.860 56.305 0.555 RESID 222 (L): CB 42.070 42.070 42.146 -0.076 RESID 222 (L): H 8.114 8.114 7.726 0.388 RESID 223 (E): N 121.068 121.068 114.501 6.567 RESID 223 (E): HA 4.164 4.164 4.306 -0.142 RESID 223 (E): C 172.352 172.352 174.744 -2.392 RESID 223 (E): CA 58.261 58.261 56.315 1.946 RESID 223 (E): CB 29.909 29.909 31.542 -1.633 RESID 223 (E): H 8.301 8.301 7.490 0.811 RESID 224 (A): N 123.492 123.492 127.223 -3.731 RESID 224 (A): HA 4.136 4.136 4.456 -0.320 RESID 224 (A): C 173.892 173.892 176.641 -2.749 RESID 224 (A): CA 54.749 54.749 52.698 2.051 RESID 224 (A): CB 18.823 18.823 20.089 -1.266 RESID 224 (A): H 8.276 8.276 8.269 0.007 RESID 225 (K): N 117.881 117.881 118.482 -0.601 RESID 225 (K): HA 4.151 4.151 4.448 -0.297 RESID 225 (K): C 172.906 172.906 175.987 -3.081 RESID 225 (K): CA 58.330 58.330 56.754 1.576 RESID 225 (K): CB 32.392 32.392 32.734 -0.342 RESID 225 (K): H 8.203 8.203 8.362 -0.159 RESID 226 (T): N 115.404 115.404 113.902 1.502 RESID 226 (T): HA 4.003 4.003 4.540 -0.537 RESID 226 (T): C 169.899 169.899 174.487 -4.588 RESID 226 (T): CA 65.118 65.118 61.514 3.604 RESID 226 (T): CB 69.153 69.153 70.865 -1.712 RESID 226 (T): H 7.959 7.959 7.707 0.252 RESID 227 (R): N 121.500 121.500 123.908 -2.408 RESID 227 (R): HA 4.033 4.033 4.406 -0.373 RESID 227 (R): C 172.371 172.371 177.576 -5.205 RESID 227 (R): CA 58.826 58.826 57.189 1.637 RESID 227 (R): CB 29.964 29.964 30.161 -0.197 RESID 227 (R): H 8.145 8.145 8.433 -0.288 RESID 228 (V): N 118.424 118.424 120.410 -1.986 RESID 228 (V): HA 3.789 3.789 3.737 0.052 RESID 228 (V): C 172.675 172.675 176.871 -4.196 RESID 228 (V): CA 65.835 65.835 65.597 0.238 RESID 228 (V): CB 31.967 31.967 31.926 0.041 RESID 228 (V): H 7.693 7.693 8.277 -0.584 RESID 229 (K): N 121.690 121.690 118.110 3.580 RESID 229 (K): HA 3.388 3.388 3.736 -0.348 RESID 229 (K): C 172.426 172.426 179.068 -6.642 RESID 229 (K): CA 59.579 59.579 58.296 1.283 RESID 229 (K): CB 32.353 32.353 31.022 1.331 RESID 229 (K): H 7.452 7.452 8.102 -0.650 RESID 230 (L): N 118.811 118.811 119.747 -0.936 RESID 230 (L): HA 4.081 4.081 4.588 -0.507 RESID 230 (L): C 174.169 174.169 178.451 -4.282 RESID 230 (L): CA 57.723 57.723 55.674 2.049 RESID 230 (L): CB 41.559 41.559 40.530 1.029 RESID 230 (L): H 8.124 8.124 7.648 0.476 RESID 231 (N): N 118.210 118.210 119.343 -1.133 RESID 231 (N): HA 4.541 4.541 4.646 -0.105 RESID 231 (N): C 171.633 171.633 177.100 -5.467 RESID 231 (N): CA 55.957 55.957 55.927 0.030 RESID 231 (N): CB 38.407 38.407 38.363 0.044 RESID 231 (N): H 8.471 8.471 7.931 0.540 RESID 232 (F): N 121.787 121.787 118.672 3.115 RESID 232 (F): HA 4.276 4.276 4.295 -0.019 RESID 232 (F): C 170.536 170.536 176.584 -6.048 RESID 232 (F): CA 61.899 61.899 60.233 1.666 RESID 232 (F): CB 39.803 39.803 37.886 1.917 RESID 232 (F): H 7.995 7.995 7.771 0.224 RESID 233 (L): N 118.634 118.634 120.674 -2.040 RESID 233 (L): HA 4.062 4.062 3.380 0.682 RESID 233 (L): C 172.260 172.260 178.572 -6.312 RESID 233 (L): CA 57.447 57.447 57.265 0.182 RESID 233 (L): CB 41.709 41.709 40.860 0.849 RESID 233 (L): H 8.301 8.301 7.030 1.271 RESID 234 (D): N 119.355 119.355 118.061 1.294 RESID 234 (D): HA 4.431 4.431 4.216 0.215 RESID 234 (D): C 173.053 173.053 178.762 -5.709 RESID 234 (D): CA 57.505 57.505 57.864 -0.359 RESID 234 (D): CB 41.507 41.507 40.309 1.198 RESID 234 (D): H 8.186 8.186 7.642 0.544 RESID 235 (Q): N 118.273 118.273 118.608 -0.335 RESID 235 (Q): HA 4.029 4.029 4.091 -0.062 RESID 235 (Q): C 173.210 173.210 178.765 -5.555 RESID 235 (Q): CA 59.066 59.066 58.328 0.738 RESID 235 (Q): CB 28.658 28.658 28.974 -0.316 RESID 235 (Q): H 7.985 7.985 7.605 0.380 RESID 236 (I): N 119.891 119.891 120.086 -0.195 RESID 236 (I): HA 3.302 3.302 3.426 -0.124 RESID 236 (I): C 171.836 171.836 176.847 -5.011 RESID 236 (I): CA 63.905 63.905 62.784 1.121 RESID 236 (I): CB 36.807 36.807 37.351 -0.544 RESID 236 (I): H 7.969 7.969 7.529 0.440 RESID 237 (A): N 124.290 124.290 122.586 1.704 RESID 237 (A): HA 4.187 4.187 3.967 0.220 RESID 237 (A): C 175.257 175.257 178.705 -3.448 RESID 237 (A): CA 55.957 55.957 55.226 0.731 RESID 237 (A): CB 18.126 18.126 17.948 0.178 RESID 237 (A): H 8.202 8.202 8.162 0.040 RESID 238 (K): N 119.241 119.241 118.337 0.904 RESID 238 (K): HA 4.042 4.042 4.285 -0.243 RESID 238 (K): C 173.846 173.846 178.164 -4.318 RESID 238 (K): CA 58.992 58.992 58.927 0.065 RESID 238 (K): CB 32.298 32.298 32.260 0.038 RESID 238 (K): H 8.264 8.264 7.535 0.729 RESID 239 (F): N 119.889 119.889 118.310 1.579 RESID 239 (F): HA 3.991 3.991 4.297 -0.306 RESID 239 (F): C 171.541 171.541 177.326 -5.785 RESID 239 (F): CA 61.034 61.034 60.581 0.453 RESID 239 (F): CB 38.849 38.849 39.499 -0.651 RESID 239 (F): H 7.962 7.962 7.562 0.400 RESID 240 (W): N 119.408 119.408 118.993 0.415 RESID 240 (W): HA 4.010 4.010 4.330 -0.320 RESID 240 (W): C 173.219 173.219 178.913 -5.694 RESID 240 (W): CA 60.877 60.877 60.117 0.760 RESID 240 (W): CB 28.500 28.500 29.129 -0.629 RESID 240 (W): H 7.941 7.941 7.827 0.114 RESID 241 (E): N 121.346 121.346 118.819 2.527 RESID 241 (E): HA 4.186 4.186 4.137 0.049 RESID 241 (E): C 175.645 175.645 177.334 -1.689 RESID 241 (E): CA 59.542 59.542 58.672 0.870 RESID 241 (E): CB 29.578 29.578 29.203 0.375 RESID 241 (E): H 8.270 8.270 8.206 0.064 RESID 242 (L): N 122.138 122.138 118.118 4.020 RESID 242 (L): HA 4.062 4.062 4.353 -0.291 RESID 242 (L): C 173.182 173.182 177.040 -3.858 RESID 242 (L): CA 57.447 57.447 54.858 2.589 RESID 242 (L): CB 41.423 41.423 42.815 -1.392 RESID 242 (L): H 7.992 7.992 7.274 0.718 RESID 243 (Q): N 114.935 114.935 117.488 -2.553 RESID 243 (Q): HA 4.084 4.084 4.295 -0.211 RESID 243 (Q): C 171.024 171.024 177.364 -6.340 RESID 243 (Q): CA 54.743 54.743 54.666 0.077 RESID 243 (Q): CB 28.419 28.419 29.301 -0.882 RESID 243 (Q): H 7.284 7.284 7.456 -0.172 RESID 244 (G): N 106.984 106.984 109.754 -2.770 RESID 244 (G): C 168.719 168.719 174.688 -5.969 RESID 244 (G): CA 45.416 45.416 45.263 0.153 RESID 244 (G): H 7.880 7.880 8.186 -0.306 RESID 245 (S): N 115.512 115.512 118.475 -2.963 RESID 245 (S): HA 4.748 4.748 4.631 0.117 RESID 245 (S): C 167.243 167.243 175.170 -7.927 RESID 245 (S): CA 55.630 55.630 58.523 -2.893 RESID 245 (S): CB 64.455 64.455 63.901 0.554 RESID 245 (S): H 7.967 7.967 8.084 -0.117 RESID 246 (S): N 115.591 115.591 119.415 -3.824 RESID 246 (S): HA 4.401 4.401 4.374 0.027 RESID 246 (S): C 168.193 168.193 174.724 -6.531 RESID 246 (S): CA 58.054 58.054 59.196 -1.142 RESID 246 (S): CB 64.069 64.069 63.484 0.585 RESID 246 (S): H 8.366 8.366 8.639 -0.273 RESID 247 (L): N 125.274 125.274 119.046 6.228 RESID 247 (L): HA 3.959 3.959 3.764 0.195 RESID 247 (L): C 169.743 169.743 175.449 -5.706 RESID 247 (L): CA 55.582 55.582 55.090 0.492 RESID 247 (L): CB 42.936 42.936 42.134 0.802 RESID 247 (L): H 9.053 9.053 7.415 1.638 RESID 248 (K): N 129.804 129.804 120.425 9.379 RESID 248 (K): HA 4.468 4.468 3.933 0.535 RESID 248 (K): C 169.660 169.660 174.672 -5.012 RESID 248 (K): CA 54.318 54.318 57.415 -3.097 RESID 248 (K): CB 33.226 33.226 31.677 1.549 RESID 248 (K): H 8.121 8.121 8.199 -0.078 RESID 249 (I): N 126.783 126.783 118.489 8.294 RESID 249 (I): HA 3.991 3.991 4.354 -0.363 RESID 249 (I): CA 59.083 59.083 57.346 1.738 RESID 249 (I): CB 37.635 37.635 37.020 0.615 RESID 249 (I): H 8.674 8.674 7.671 1.003 RESID 250 (P): HA 4.372 4.372 4.263 0.109 RESID 250 (P): C 168.996 168.996 176.662 -7.666 RESID 250 (P): CA 62.193 62.193 63.576 -1.383 RESID 250 (P): CB 32.576 32.576 32.292 0.284 RESID 251 (M): N 117.438 117.438 118.854 -1.416 RESID 251 (M): HA 4.763 4.763 4.858 -0.095 RESID 251 (M): C 171.144 171.144 177.093 -5.949 RESID 251 (M): CA 53.694 53.694 54.603 -0.909 RESID 251 (M): CB 33.330 33.330 31.093 2.237 RESID 251 (M): H 8.299 8.299 7.743 0.556 RESID 252 (V): N 124.530 124.530 125.747 -1.217 RESID 252 (V): HA 4.195 4.195 3.921 0.274 RESID 252 (V): C 169.724 169.724 177.189 -7.465 RESID 252 (V): CA 61.806 61.806 64.862 -3.056 RESID 252 (V): CB 34.563 34.563 32.404 2.159 RESID 252 (V): H 8.914 8.914 8.175 0.739 RESID 253 (E): N 126.297 126.297 120.972 5.325 RESID 253 (E): HA 3.767 3.767 4.278 -0.511 RESID 253 (E): C 169.872 169.872 176.490 -6.618 RESID 253 (E): CA 57.355 57.355 58.490 -1.135 RESID 253 (E): CB 27.203 27.203 29.432 -2.229 RESID 253 (E): H 9.482 9.482 8.764 0.718 RESID 254 (R): N 107.598 107.598 115.838 -8.240 RESID 254 (R): HA 3.707 3.707 4.215 -0.508 RESID 254 (R): C 169.235 169.235 175.682 -6.447 RESID 254 (R): CA 58.105 58.105 55.867 2.239 RESID 254 (R): CB 27.337 27.337 30.053 -2.716 RESID 254 (R): H 8.651 8.651 7.466 1.185 RESID 255 (K): N 118.768 118.768 118.080 0.688 RESID 255 (K): HA 4.674 4.674 4.070 0.604 RESID 255 (K): C 169.604 169.604 175.678 -6.074 RESID 255 (K): CA 54.743 54.743 56.935 -2.192 RESID 255 (K): CB 36.392 36.392 31.411 4.981 RESID 255 (K): H 7.718 7.718 7.660 0.058 RESID 256 (A): N 126.745 126.745 119.749 6.996 RESID 256 (A): HA 4.321 4.321 3.985 0.336 RESID 256 (A): C 173.062 173.062 176.361 -3.299 RESID 256 (A): CA 53.341 53.341 52.722 0.619 RESID 256 (A): CB 18.347 18.347 18.212 0.135 RESID 256 (A): H 8.762 8.762 8.324 0.438 RESID 257 (L): N 125.939 125.939 123.167 2.772 RESID 257 (L): HA 4.180 4.180 4.316 -0.136 RESID 257 (L): C 169.604 169.604 176.379 -6.775 RESID 257 (L): CA 55.245 55.245 54.421 0.824 RESID 257 (L): CB 43.351 43.351 41.736 1.615 RESID 257 (L): H 8.397 8.397 8.300 0.097 RESID 258 (D): N 126.703 126.703 124.658 2.045 RESID 258 (D): HA 4.755 4.755 5.073 -0.318 RESID 258 (D): C 169.936 169.936 175.856 -5.920 RESID 258 (D): CA 52.370 52.370 53.739 -1.369 RESID 258 (D): CB 39.456 39.456 43.441 -3.985 RESID 258 (D): H 8.766 8.766 8.343 0.423 RESID 259 (L): N 125.336 125.336 123.475 1.861 RESID 259 (L): HA 3.981 3.981 4.348 -0.367 RESID 259 (L): C 172.352 172.352 177.762 -5.410 RESID 259 (L): CA 57.778 57.778 57.557 0.221 RESID 259 (L): CB 43.209 43.209 41.470 1.739 RESID 259 (L): H 8.116 8.116 8.592 -0.476 RESID 260 (Y): N 117.813 117.813 120.252 -2.439 RESID 260 (Y): HA 3.682 3.682 4.038 -0.356 RESID 260 (Y): C 171.089 171.089 177.642 -6.553 RESID 260 (Y): CA 61.747 61.747 62.434 -0.688 RESID 260 (Y): CB 38.406 38.406 38.291 0.115 RESID 260 (Y): H 8.477 8.477 8.162 0.315 RESID 261 (T): N 118.866 118.866 114.067 4.799 RESID 261 (T): HA 3.827 3.827 3.978 -0.151 RESID 261 (T): C 169.604 169.604 176.576 -6.972 RESID 261 (T): CA 67.637 67.637 64.637 3.000 RESID 261 (T): CB 67.215 67.215 68.572 -1.357 RESID 261 (T): H 7.916 7.916 7.972 -0.056 RESID 262 (L): N 120.913 120.913 122.821 -1.908 RESID 262 (L): HA 4.379 4.379 4.008 0.371 RESID 262 (L): C 171.467 171.467 178.121 -6.654 RESID 262 (L): CA 58.716 58.716 58.166 0.550 RESID 262 (L): CB 42.050 42.050 41.963 0.087 RESID 262 (L): H 8.140 8.140 8.040 0.100 RESID 263 (H): N 116.373 116.373 118.726 -2.353 RESID 263 (H): HA 4.489 4.489 4.471 0.018 RESID 263 (H): C 171.098 171.098 177.608 -6.510 RESID 263 (H): CA 60.910 60.910 59.774 1.136 RESID 263 (H): CB 30.350 30.350 29.819 0.531 RESID 263 (H): H 8.079 8.079 8.409 -0.329 RESID 264 (R): N 119.190 119.190 118.296 0.894 RESID 264 (R): HA 3.564 3.564 3.837 -0.273 RESID 264 (R): C 173.763 173.763 178.641 -4.878 RESID 264 (R): CA 59.263 59.263 59.325 -0.062 RESID 264 (R): CB 29.798 29.798 30.042 -0.244 RESID 264 (R): H 8.242 8.242 7.331 0.911 RESID 265 (I): N 119.519 119.519 120.469 -0.950 RESID 265 (I): HA 3.510 3.510 3.619 -0.109 RESID 265 (I): C 172.260 172.260 177.747 -5.487 RESID 265 (I): CA 64.922 64.922 65.127 -0.205 RESID 265 (I): CB 37.464 37.464 37.686 -0.222 RESID 265 (I): H 8.680 8.680 8.037 0.643 RESID 266 (V): N 119.176 119.176 117.955 1.221 RESID 266 (V): HA 3.055 3.055 3.334 -0.279 RESID 266 (V): C 173.616 173.616 177.963 -4.347 RESID 266 (V): CA 66.994 66.994 65.491 1.503 RESID 266 (V): CB 30.737 30.737 30.408 0.329 RESID 266 (V): H 8.173 8.173 7.746 0.427 RESID 267 (Q): N 118.481 118.481 119.216 -0.735 RESID 267 (Q): HA 3.680 3.680 3.865 -0.185 RESID 267 (Q): C 171.080 171.080 178.038 -6.958 RESID 267 (Q): CA 59.044 59.044 58.622 0.422 RESID 267 (Q): CB 27.370 27.370 28.387 -1.017 RESID 267 (Q): H 8.205 8.205 7.557 0.648 RESID 268 (E): N 122.392 122.392 118.743 3.649 RESID 268 (E): HA 3.915 3.915 4.014 -0.099 RESID 268 (E): C 173.145 173.145 178.020 -4.875 RESID 268 (E): CA 59.541 59.541 58.681 0.860 RESID 268 (E): CB 29.541 29.541 29.288 0.253 RESID 268 (E): H 8.096 8.096 7.860 0.236 RESID 269 (E): N 116.107 116.107 115.303 0.804 RESID 269 (E): HA 4.172 4.172 4.352 -0.180 RESID 269 (E): C 170.075 170.075 176.624 -6.549 RESID 269 (E): CA 55.508 55.508 55.499 0.008 RESID 269 (E): CB 28.751 28.751 29.583 -0.832 RESID 269 (E): H 7.553 7.553 7.411 0.142 RESID 270 (G): N 104.662 104.662 106.910 -2.248 RESID 270 (G): C 169.549 169.549 174.156 -4.607 RESID 270 (G): CA 44.657 44.657 44.871 -0.214 RESID 270 (G): H 7.465 7.465 7.551 -0.086 RESID 271 (G): N 109.997 109.997 106.974 3.023 RESID 271 (G): C 168.682 168.682 174.334 -5.652 RESID 271 (G): CA 43.366 43.366 44.240 -0.874 RESID 271 (G): H 8.552 8.552 7.643 0.909 RESID 272 (M): N 122.785 122.785 117.807 4.978 RESID 272 (M): HA 3.193 3.193 3.891 -0.698 RESID 272 (M): C 171.430 171.430 177.475 -6.045 RESID 272 (M): CA 60.454 60.454 59.191 1.263 RESID 272 (M): CB 33.272 33.272 32.382 0.890 RESID 272 (M): H 9.315 9.315 8.613 0.702 RESID 273 (E): N 117.923 117.923 119.443 -1.520 RESID 273 (E): HA 3.996 3.996 4.137 -0.141 RESID 273 (E): C 173.920 173.920 179.166 -5.246 RESID 273 (E): CA 60.317 60.317 59.064 1.253 RESID 273 (E): CB 28.529 28.529 28.859 -0.330 RESID 273 (E): H 8.965 8.965 8.343 0.622 RESID 274 (Q): N 120.947 120.947 119.337 1.610 RESID 274 (Q): HA 3.715 3.715 4.178 -0.463 RESID 274 (Q): C 172.048 172.048 178.190 -6.142 RESID 274 (Q): CA 58.606 58.606 58.350 0.256 RESID 274 (Q): CB 28.441 28.441 27.908 0.533 RESID 274 (Q): H 8.502 8.502 7.938 0.564 RESID 275 (T): N 116.860 116.860 116.062 0.798 RESID 275 (T): HA 3.426 3.426 3.866 -0.440 RESID 275 (T): C 171.172 171.172 176.184 -5.012 RESID 275 (T): CA 67.372 67.372 66.765 0.607 RESID 275 (T): CB 66.884 66.884 67.721 -0.837 RESID 275 (T): H 7.837 7.837 8.250 -0.413 RESID 276 (T): N 118.811 118.811 117.853 0.958 RESID 276 (T): HA 4.239 4.239 4.464 -0.225 RESID 276 (T): C 172.362 172.362 177.178 -4.816 RESID 276 (T): CA 66.534 66.534 66.666 -0.132 RESID 276 (T): CB 68.755 68.755 68.740 0.015 RESID 276 (T): H 8.300 8.300 7.916 0.384 RESID 277 (K): N 125.636 125.636 120.400 5.236 RESID 277 (K): HA 3.974 3.974 4.127 -0.153 RESID 277 (K): C 172.352 172.352 177.762 -5.410 RESID 277 (K): CA 60.096 60.096 58.605 1.492 RESID 277 (K): CB 32.613 32.613 32.444 0.169 RESID 277 (K): H 8.894 8.894 7.651 1.243 RESID 278 (D): N 115.675 115.675 116.851 -1.176 RESID 278 (D): HA 4.726 4.726 4.730 -0.004 RESID 278 (D): C 169.060 169.060 175.611 -6.551 RESID 278 (D): CA 54.301 54.301 53.872 0.429 RESID 278 (D): CB 40.229 40.229 41.419 -1.190 RESID 278 (D): H 8.205 8.205 7.947 0.258 RESID 279 (R): N 117.481 117.481 116.778 0.703 RESID 279 (R): HA 4.261 4.261 3.959 0.302 RESID 279 (R): C 171.937 171.937 176.571 -4.634 RESID 279 (R): CA 57.171 57.171 57.508 -0.337 RESID 279 (R): CB 26.583 26.583 28.122 -1.538 RESID 279 (R): H 7.860 7.860 7.571 0.289 RESID 280 (K): N 114.580 114.580 118.208 -3.628 RESID 280 (K): HA 4.763 4.763 4.103 0.660 RESID 280 (K): C 171.522 171.522 177.580 -6.058 RESID 280 (K): CA 55.736 55.736 58.354 -2.618 RESID 280 (K): CB 33.772 33.772 31.636 2.136 RESID 280 (K): H 8.639 8.639 7.913 0.726 RESID 281 (W): N 121.950 121.950 120.178 1.772 RESID 281 (W): HA 3.907 3.907 4.232 -0.325 RESID 281 (W): C 172.813 172.813 177.697 -4.884 RESID 281 (W): CA 62.138 62.138 60.161 1.977 RESID 281 (W): CB 27.205 27.205 28.764 -1.559 RESID 281 (W): H 8.054 8.054 7.719 0.335 RESID 282 (A): N 121.291 121.291 121.764 -0.473 RESID 282 (A): HA 4.254 4.254 4.362 -0.108 RESID 282 (A): C 174.169 174.169 179.426 -5.257 RESID 282 (A): CA 55.165 55.165 54.737 0.428 RESID 282 (A): CB 17.947 17.947 18.258 -0.311 RESID 282 (A): H 8.646 8.646 7.720 0.926 RESID 283 (K): N 121.568 121.568 118.285 3.283 RESID 283 (K): HA 4.069 4.069 4.023 0.046 RESID 283 (K): C 173.588 173.588 178.807 -5.219 RESID 283 (K): CA 59.157 59.157 59.215 -0.058 RESID 283 (K): CB 32.282 32.282 32.260 0.023 RESID 283 (K): H 7.377 7.377 7.465 -0.088 RESID 284 (V): N 120.437 120.437 119.429 1.008 RESID 284 (V): HA 3.243 3.243 3.609 -0.366 RESID 284 (V): C 171.818 171.818 177.805 -5.987 RESID 284 (V): CA 67.104 67.104 66.406 0.698 RESID 284 (V): CB 31.233 31.233 31.267 -0.034 RESID 284 (V): H 7.910 7.910 7.353 0.557 RESID 285 (A): N 119.442 119.442 121.715 -2.273 RESID 285 (A): HA 4.025 4.025 3.769 0.256 RESID 285 (A): C 173.726 173.726 179.648 -5.922 RESID 285 (A): CA 55.736 55.736 55.247 0.489 RESID 285 (A): CB 18.458 18.458 18.443 0.015 RESID 285 (A): H 8.114 8.114 7.592 0.522 RESID 286 (N): N 117.215 117.215 116.619 0.596 RESID 286 (N): HA 4.578 4.578 4.540 0.038 RESID 286 (N): C 174.575 174.575 177.862 -3.287 RESID 286 (N): CA 56.729 56.729 55.337 1.392 RESID 286 (N): CB 39.401 39.401 38.155 1.246 RESID 286 (N): H 8.245 8.245 7.954 0.291 RESID 287 (R): N 121.814 121.814 120.888 0.926 RESID 287 (R): HA 4.066 4.066 4.162 -0.096 RESID 287 (R): C 172.528 172.528 177.459 -4.931 RESID 287 (R): CA 59.916 59.916 58.110 1.806 RESID 287 (R): CB 30.180 30.180 30.222 -0.042 RESID 287 (R): H 8.750 8.750 8.275 0.475 RESID 288 (M): N 117.248 117.248 116.649 0.599 RESID 288 (M): HA 4.176 4.176 4.630 -0.454 RESID 288 (M): C 168.313 168.313 175.163 -6.850 RESID 288 (M): CA 56.453 56.453 54.887 1.566 RESID 288 (M): CB 33.441 33.441 32.682 0.759 RESID 288 (M): H 7.774 7.774 7.819 -0.045 RESID 289 (Q): N 110.683 110.683 114.121 -3.438 RESID 289 (Q): HA 3.892 3.892 4.009 -0.117 RESID 289 (Q): C 170.075 170.075 174.781 -4.706 RESID 289 (Q): CA 57.138 57.138 56.798 0.340 RESID 289 (Q): CB 25.218 25.218 25.410 -0.192 RESID 289 (Q): H 7.901 7.901 7.548 0.353 RESID 290 (Y): N 118.584 118.584 121.483 -2.899 RESID 290 (Y): HA 4.894 4.894 4.728 0.166 RESID 290 (Y): CA 56.910 56.910 56.952 -0.042 RESID 290 (Y): CB 37.918 37.918 38.667 -0.749 RESID 290 (Y): H 7.913 7.913 7.949 -0.036 RESID 291 (P): HA 4.510 4.510 4.271 0.239 RESID 291 (P): C 171.615 171.615 176.634 -5.019 RESID 291 (P): CA 63.043 63.043 64.790 -1.747 RESID 291 (P): CB 32.131 32.131 31.978 0.153 RESID 292 (S): N 117.068 117.068 113.032 4.036 RESID 292 (S): HA 4.740 4.740 4.722 0.018 RESID 292 (S): CA 58.109 58.109 57.236 0.873 RESID 292 (S): CB 62.617 62.617 65.399 -2.782 RESID 292 (S): H 8.594 8.594 7.943 0.651 RESID 294 (K): HA 4.224 4.224 4.134 0.090 RESID 294 (K): C 172.565 172.565 178.879 -6.314 RESID 294 (K): CA 58.109 58.109 59.732 -1.623 RESID 294 (K): CB 32.392 32.392 32.067 0.325 RESID 295 (S): N 113.901 113.901 115.574 -1.673 RESID 295 (S): HA 3.892 3.892 4.199 -0.307 RESID 295 (S): C 175.027 175.027 176.376 -1.349 RESID 295 (S): CA 59.599 59.599 61.131 -1.532 RESID 295 (S): CB 62.579 62.579 62.420 0.159 RESID 295 (S): H 8.223 8.223 8.147 0.076 RESID 296 (V): N 122.443 122.443 119.000 3.443 RESID 296 (V): HA 3.760 3.760 3.963 -0.203 RESID 296 (V): C 172.288 172.288 178.159 -5.871 RESID 296 (V): CA 65.247 65.247 64.222 1.024 RESID 296 (V): CB 31.564 31.564 31.037 0.527 RESID 296 (V): H 8.093 8.093 7.957 0.136 RESID 297 (G): N 109.331 109.331 107.404 1.927 RESID 297 (G): C 168.811 168.811 175.309 -6.498 RESID 297 (G): CA 48.286 48.286 46.907 1.379 RESID 297 (G): H 8.725 8.725 7.802 0.923 RESID 298 (A): N 121.568 121.568 124.255 -2.687 RESID 298 (A): HA 3.856 3.856 4.070 -0.214 RESID 298 (A): C 175.091 175.091 179.411 -4.320 RESID 298 (A): CA 54.687 54.687 54.710 -0.023 RESID 298 (A): CB 18.016 18.016 18.431 -0.415 RESID 298 (A): H 7.739 7.739 8.160 -0.421 RESID 299 (T): N 118.554 118.554 116.979 1.575 RESID 299 (T): HA 3.750 3.750 3.909 -0.159 RESID 299 (T): C 169.743 169.743 176.465 -6.722 RESID 299 (T): CA 66.001 66.001 67.341 -1.339 RESID 299 (T): CB 68.374 68.374 68.558 -0.184 RESID 299 (T): H 7.697 7.697 7.671 0.026 RESID 300 (L): N 120.264 120.264 121.807 -1.543 RESID 300 (L): HA 3.900 3.900 4.281 -0.381 RESID 300 (L): C 171.854 171.854 178.710 -6.856 RESID 300 (L): CA 58.385 58.385 57.536 0.849 RESID 300 (L): CB 41.183 41.183 41.441 -0.258 RESID 300 (L): H 8.235 8.235 7.979 0.256 RESID 301 (K): N 120.637 120.637 119.364 1.273 RESID 301 (K): HA 1.850 1.850 2.397 -0.547 RESID 301 (K): C 171.753 171.753 178.326 -6.573 RESID 301 (K): CA 58.495 58.495 59.111 -0.616 RESID 301 (K): CB 32.464 32.464 31.442 1.022 RESID 301 (K): H 7.562 7.562 7.657 -0.095 RESID 302 (A): N 118.934 118.934 120.316 -1.382 RESID 302 (A): HA 4.040 4.040 3.927 0.113 RESID 302 (A): C 175.691 175.691 179.760 -4.069 RESID 302 (A): CA 54.687 54.687 54.819 -0.132 RESID 302 (A): CB 17.685 17.685 17.916 -0.231 RESID 302 (A): H 7.042 7.042 7.686 -0.644 RESID 303 (H): N 115.831 115.831 117.877 -2.046 RESID 303 (H): HA 4.748 4.748 4.099 0.649 RESID 303 (H): C 172.906 172.906 177.915 -5.009 RESID 303 (H): CA 58.716 58.716 60.177 -1.461 RESID 303 (H): CB 31.078 31.078 29.687 1.391 RESID 303 (H): H 7.970 7.970 7.672 0.298 RESID 304 (Y): N 122.513 122.513 118.810 3.703 RESID 304 (Y): HA 3.789 3.789 4.189 -0.400 RESID 304 (Y): C 174.372 174.372 178.345 -3.973 RESID 304 (Y): CA 63.020 63.020 61.845 1.175 RESID 304 (Y): CB 39.897 39.897 38.275 1.622 RESID 304 (Y): H 9.226 9.226 7.971 1.255 RESID 305 (E): N 119.209 119.209 118.767 0.442 RESID 305 (E): HA 4.055 4.055 3.852 0.203 RESID 305 (E): C 172.435 172.435 178.856 -6.421 RESID 305 (E): CA 59.875 59.875 59.552 0.323 RESID 305 (E): CB 30.225 30.225 29.227 0.998 RESID 305 (E): H 8.955 8.955 8.292 0.663 RESID 306 (R): N 115.344 115.344 117.042 -1.698 RESID 306 (R): HA 4.353 4.353 4.526 -0.173 RESID 306 (R): C 172.076 172.076 178.565 -6.489 RESID 306 (R): CA 58.661 58.661 58.946 -0.285 RESID 306 (R): CB 31.951 31.951 30.423 1.528 RESID 306 (R): H 7.963 7.963 7.792 0.171 RESID 307 (I): N 113.560 113.560 118.926 -5.366 RESID 307 (I): HA 4.272 4.272 4.238 0.034 RESID 307 (I): C 171.301 171.301 177.352 -6.051 RESID 307 (I): CA 64.037 64.037 63.962 0.076 RESID 307 (I): CB 40.427 40.427 38.597 1.830 RESID 307 (I): H 8.483 8.483 7.758 0.725 RESID 308 (L): N 116.991 116.991 120.742 -3.751 RESID 308 (L): HA 4.615 4.615 4.213 0.402 RESID 308 (L): C 173.053 173.053 178.599 -5.546 RESID 308 (L): CA 56.453 56.453 57.665 -1.212 RESID 308 (L): CB 43.376 43.376 42.401 0.975 RESID 308 (L): H 7.531 7.531 7.760 -0.229 RESID 309 (H): N 120.003 120.003 117.284 2.719 RESID 309 (H): HA 4.895 4.895 4.597 0.298 RESID 309 (H): CA 61.036 61.036 59.650 1.386 RESID 309 (H): CB 28.143 28.143 28.518 -0.375 RESID 309 (H): H 8.995 8.995 8.024 0.971 RESID 310 (P): HA 4.025 4.025 4.447 -0.422 RESID 310 (P): C 173.856 173.856 175.896 -2.040 RESID 310 (P): CA 59.146 59.146 63.911 -4.766 RESID 310 (P): CB 31.957 31.957 31.528 0.429 RESID 311 (F): N 119.891 119.891 119.000 0.891 RESID 311 (F): HA 2.744 2.744 4.752 -2.008 RESID 311 (F): C 171.117 171.117 175.256 -4.139 RESID 311 (F): CA 59.448 59.448 55.815 3.633 RESID 311 (F): CB 38.849 38.849 40.705 -1.856 RESID 311 (F): H 7.967 7.967 7.699 0.268 RESID 312 (E): N 122.354 122.354 121.439 0.915 RESID 312 (E): HA 3.739 3.739 4.287 -0.548 RESID 312 (E): C 173.588 173.588 178.070 -4.482 RESID 312 (E): CA 58.882 58.882 59.074 -0.192 RESID 312 (E): CB 28.936 28.936 29.017 -0.081 RESID 312 (E): H 8.248 8.248 7.879 0.369 RESID 313 (V): N 119.330 119.330 119.711 -0.381 RESID 313 (V): HA 3.575 3.575 3.681 -0.106 RESID 313 (V): C 173.007 173.007 177.210 -4.203 RESID 313 (V): CA 65.614 65.614 65.460 0.154 RESID 313 (V): CB 31.895 31.895 31.454 0.441 RESID 313 (V): H 7.916 7.916 7.621 0.295 RESID 314 (Y): N 120.958 120.958 118.465 2.493 RESID 314 (Y): HA 4.179 4.179 4.125 0.054 RESID 314 (Y): C 172.122 172.122 177.613 -5.491 RESID 314 (Y): CA 60.744 60.744 61.004 -0.260 RESID 314 (Y): CB 39.361 39.361 38.847 0.514 RESID 314 (Y): H 7.397 7.397 7.275 0.122 RESID 315 (T): N 110.904 110.904 111.983 -1.079 RESID 315 (T): HA 3.715 3.715 3.919 -0.204 RESID 315 (T): C 170.111 170.111 176.350 -6.239 RESID 315 (T): CA 63.885 63.885 65.228 -1.343 RESID 315 (T): CB 69.201 69.201 68.684 0.517 RESID 315 (T): H 7.851 7.851 7.876 -0.025 RESID 316 (S): N 116.462 116.462 116.485 -0.023 RESID 316 (S): HA 4.261 4.261 4.429 -0.168 RESID 316 (S): C 169.678 169.678 175.670 -5.992 RESID 316 (S): CA 59.971 59.971 59.548 0.423 RESID 316 (S): CB 63.498 63.498 63.727 -0.229 RESID 316 (S): H 7.668 7.668 7.899 -0.231 RESID 317 (G): N 109.331 109.331 108.330 1.001 RESID 317 (G): C 168.452 168.452 174.338 -5.886 RESID 317 (G): CA 45.471 45.471 45.548 -0.077 RESID 317 (G): H 7.915 7.915 7.687 0.228 RESID 318 (K): N 120.383 120.383 119.283 1.100 RESID 318 (K): HA 4.313 4.313 4.659 -0.346 RESID 318 (K): C 170.333 170.333 175.105 -4.772 RESID 318 (K): CA 56.053 56.053 54.848 1.205 RESID 318 (K): CB 33.275 33.275 35.181 -1.906 RESID 318 (K): H 7.667 7.667 7.878 -0.211 RESID 319 (V): N 121.568 121.568 119.336 2.232 RESID 319 (V): HA 4.077 4.077 4.394 -0.317 RESID 319 (V): C 169.632 169.632 174.109 -4.477 RESID 319 (V): CA 62.560 62.560 61.194 1.366 RESID 319 (V): CB 32.889 32.889 32.815 0.074 RESID 319 (V): H 8.065 8.065 8.131 -0.066 N HA C CA CB H RESID 216 (V): 1.780 0.102 -5.445 0.367 1.330 -0.029 RESID 217 (Q): -2.422 0.152 -5.264 -1.206 0.989 0.280 RESID 218 (R): 6.244 -0.169 -3.209 0.842 -0.604 0.935 RESID 219 (L): 2.405 -0.128 -4.962 1.333 -0.427 -0.024 RESID 220 (N): 0.813 0.116 -4.708 0.618 0.059 0.260 RESID 221 (E): 3.967 -0.034 -4.747 1.418 0.025 -0.099 RESID 222 (L): -0.329 0.069 -3.646 0.555 -0.076 0.388 RESID 223 (E): 6.567 -0.142 -2.392 1.946 -1.633 0.811 RESID 224 (A): -3.731 -0.320 -2.749 2.051 -1.266 0.007 RESID 225 (K): -0.601 -0.297 -3.081 1.576 -0.342 -0.159 RESID 226 (T): 1.502 -0.537 -4.588 3.604 -1.712 0.252 RESID 227 (R): -2.408 -0.373 -5.205 1.637 -0.197 -0.288 RESID 228 (V): -1.986 0.052 -4.196 0.238 0.041 -0.584 RESID 229 (K): 3.580 -0.348 -6.642 1.283 1.331 -0.650 RESID 230 (L): -0.936 -0.507 -4.282 2.049 1.029 0.476 RESID 231 (N): -1.133 -0.105 -5.467 0.030 0.044 0.540 RESID 232 (F): 3.115 -0.019 -6.048 1.666 1.917 0.224 RESID 233 (L): -2.040 0.682 -6.312 0.182 0.849 1.271 RESID 234 (D): 1.294 0.215 -5.709 -0.359 1.198 0.544 RESID 235 (Q): -0.335 -0.062 -5.555 0.738 -0.316 0.380 RESID 236 (I): -0.195 -0.124 -5.011 1.121 -0.544 0.440 RESID 237 (A): 1.704 0.220 -3.448 0.731 0.178 0.040 RESID 238 (K): 0.904 -0.243 -4.318 0.065 0.038 0.729 RESID 239 (F): 1.579 -0.306 -5.785 0.453 -0.651 0.400 RESID 240 (W): 0.415 -0.320 -5.694 0.760 -0.629 0.114 RESID 241 (E): 2.527 0.049 -1.689 0.870 0.375 0.064 RESID 242 (L): 4.020 -0.291 -3.858 2.589 -1.392 0.718 RESID 243 (Q): -2.553 -0.211 -6.340 0.077 -0.882 -0.172 RESID 244 (G): -2.770 ----- -5.969 0.153 ----- -0.306 RESID 245 (S): -2.963 0.117 -7.927 -2.893 0.554 -0.117 RESID 246 (S): -3.824 0.027 -6.531 -1.142 0.585 -0.273 RESID 247 (L): 6.228 0.195 -5.706 0.492 0.802 1.638 RESID 248 (K): 9.379 0.535 -5.012 -3.097 1.549 -0.078 RESID 249 (I): 8.294 -0.363 ----- 1.738 0.615 1.003 RESID 250 (P): ----- 0.109 -7.666 -1.383 0.284 ----- RESID 251 (M): -1.416 -0.095 -5.949 -0.909 2.237 0.556 RESID 252 (V): -1.217 0.274 -7.465 -3.056 2.159 0.739 RESID 253 (E): 5.325 -0.511 -6.618 -1.135 -2.229 0.718 RESID 254 (R): -8.240 -0.508 -6.447 2.239 -2.716 1.185 RESID 255 (K): 0.688 0.604 -6.074 -2.192 4.981 0.058 RESID 256 (A): 6.996 0.336 -3.299 0.619 0.135 0.438 RESID 257 (L): 2.772 -0.136 -6.775 0.824 1.615 0.097 RESID 258 (D): 2.045 -0.318 -5.920 -1.369 -3.985 0.423 RESID 259 (L): 1.861 -0.367 -5.410 0.221 1.739 -0.476 RESID 260 (Y): -2.439 -0.356 -6.553 -0.688 0.115 0.315 RESID 261 (T): 4.799 -0.151 -6.972 3.000 -1.357 -0.056 RESID 262 (L): -1.908 0.371 -6.654 0.550 0.087 0.100 RESID 263 (H): -2.353 0.018 -6.510 1.136 0.531 -0.329 RESID 264 (R): 0.894 -0.273 -4.878 -0.062 -0.244 0.911 RESID 265 (I): -0.950 -0.109 -5.487 -0.205 -0.222 0.643 RESID 266 (V): 1.221 -0.279 -4.347 1.503 0.329 0.427 RESID 267 (Q): -0.735 -0.185 -6.958 0.422 -1.017 0.648 RESID 268 (E): 3.649 -0.099 -4.875 0.860 0.253 0.236 RESID 269 (E): 0.804 -0.180 -6.549 0.008 -0.832 0.142 RESID 270 (G): -2.248 ----- -4.607 -0.214 ----- -0.086 RESID 271 (G): 3.023 ----- -5.652 -0.874 ----- 0.909 RESID 272 (M): 4.978 -0.698 -6.045 1.263 0.890 0.702 RESID 273 (E): -1.520 -0.141 -5.246 1.253 -0.330 0.622 RESID 274 (Q): 1.610 -0.463 -6.142 0.256 0.533 0.564 RESID 275 (T): 0.798 -0.440 -5.012 0.607 -0.837 -0.413 RESID 276 (T): 0.958 -0.225 -4.816 -0.132 0.015 0.384 RESID 277 (K): 5.236 -0.153 -5.410 1.492 0.169 1.243 RESID 278 (D): -1.176 -0.004 -6.551 0.429 -1.190 0.258 RESID 279 (R): 0.703 0.302 -4.634 -0.337 -1.538 0.289 RESID 280 (K): -3.628 0.660 -6.058 -2.618 2.136 0.726 RESID 281 (W): 1.772 -0.325 -4.884 1.977 -1.559 0.335 RESID 282 (A): -0.473 -0.108 -5.257 0.428 -0.311 0.926 RESID 283 (K): 3.283 0.046 -5.219 -0.058 0.023 -0.088 RESID 284 (V): 1.008 -0.366 -5.987 0.698 -0.034 0.557 RESID 285 (A): -2.273 0.256 -5.922 0.489 0.015 0.522 RESID 286 (N): 0.596 0.038 -3.287 1.392 1.246 0.291 RESID 287 (R): 0.926 -0.096 -4.931 1.806 -0.042 0.475 RESID 288 (M): 0.599 -0.454 -6.850 1.566 0.759 -0.045 RESID 289 (Q): -3.438 -0.117 -4.706 0.340 -0.192 0.353 RESID 290 (Y): -2.899 0.166 ----- -0.042 -0.749 -0.036 RESID 291 (P): ----- 0.239 -5.019 -1.747 0.153 ----- RESID 292 (S): 4.036 0.018 ----- 0.873 -2.782 0.651 RESID 294 (K): ----- 0.090 -6.314 -1.623 0.325 ----- RESID 295 (S): -1.673 -0.307 -1.349 -1.532 0.159 0.076 RESID 296 (V): 3.443 -0.203 -5.871 1.024 0.527 0.136 RESID 297 (G): 1.927 ----- -6.498 1.379 ----- 0.923 RESID 298 (A): -2.687 -0.214 -4.320 -0.023 -0.415 -0.421 RESID 299 (T): 1.575 -0.159 -6.722 -1.339 -0.184 0.026 RESID 300 (L): -1.543 -0.381 -6.856 0.849 -0.258 0.256 RESID 301 (K): 1.273 -0.547 -6.573 -0.616 1.022 -0.095 RESID 302 (A): -1.382 0.113 -4.069 -0.132 -0.231 -0.644 RESID 303 (H): -2.046 0.649 -5.009 -1.461 1.391 0.298 RESID 304 (Y): 3.703 -0.400 -3.973 1.175 1.622 1.255 RESID 305 (E): 0.442 0.203 -6.421 0.323 0.998 0.663 RESID 306 (R): -1.698 -0.173 -6.489 -0.285 1.528 0.171 RESID 307 (I): -5.366 0.034 -6.051 0.076 1.830 0.725 RESID 308 (L): -3.751 0.402 -5.546 -1.212 0.975 -0.229 RESID 309 (H): 2.719 0.298 ----- 1.386 -0.375 0.971 RESID 310 (P): ----- -0.422 -2.040 -4.766 0.429 ----- RESID 311 (F): 0.891 -2.008 -4.139 3.633 -1.856 0.268 RESID 312 (E): 0.915 -0.548 -4.482 -0.192 -0.081 0.369 RESID 313 (V): -0.381 -0.106 -4.203 0.154 0.441 0.295 RESID 314 (Y): 2.493 0.054 -5.491 -0.260 0.514 0.122 RESID 315 (T): -1.079 -0.204 -6.239 -1.343 0.517 -0.025 RESID 316 (S): -0.023 -0.168 -5.992 0.423 -0.229 -0.231 RESID 317 (G): 1.001 ----- -5.886 -0.077 ----- 0.228 RESID 318 (K): 1.100 -0.346 -4.772 1.205 -1.906 -0.211 RESID 319 (V): 2.232 -0.317 -4.477 1.366 0.074 -0.066 DATA CS_STAT_INFO N RMS: 3.036 ppm Count: 100 Average Difference: -0.648 +/- 2.981 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 109 Average Difference: 0.072 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 5.445 ppm Count: 100 Average Difference: 5.296 +/- 1.273 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 104 Average Difference: -0.289 +/- 1.380 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 99 Average Difference: -0.095 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 100 Average Difference: -0.296 +/- 0.451 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 123.530 -1.885 RESID 215 (R): HA 4.317 4.317 4.539 -0.222 RESID 215 (R): C 171.071 171.071 175.967 -4.896 RESID 215 (R): CA 56.297 56.297 55.647 0.650 RESID 215 (R): CB 30.757 30.757 30.980 -0.223 RESID 215 (R): H 8.454 8.454 8.438 0.016 RESID 216 (V): N 122.062 122.062 126.212 -4.150 RESID 216 (V): HA 4.077 4.077 3.955 0.122 RESID 216 (V): C 170.453 170.453 175.631 -5.178 RESID 216 (V): CA 62.586 62.586 62.358 0.228 RESID 216 (V): CB 32.944 32.944 32.597 0.347 RESID 216 (V): H 8.260 8.260 8.465 -0.205 RESID 217 (Q): N 124.542 124.542 127.292 -2.750 RESID 217 (Q): HA 4.313 4.313 4.271 0.042 RESID 217 (Q): C 170.333 170.333 175.313 -4.980 RESID 217 (Q): CA 55.957 55.957 55.619 0.338 RESID 217 (Q): CB 29.771 29.771 29.760 0.011 RESID 217 (Q): H 8.472 8.472 8.361 0.111 RESID 218 (R): N 122.742 122.742 124.600 -1.858 RESID 218 (R): HA 4.320 4.320 4.236 0.084 RESID 218 (R): C 170.932 170.932 175.045 -4.113 RESID 218 (R): CA 56.180 56.180 56.885 -0.705 RESID 218 (R): CB 30.737 30.737 31.024 -0.287 RESID 218 (R): H 8.433 8.433 8.678 -0.245 RESID 219 (L): N 123.164 123.164 119.597 3.567 RESID 219 (L): HA 4.299 4.299 4.385 -0.086 RESID 219 (L): C 171.956 171.956 176.251 -4.295 RESID 219 (L): CA 56.018 56.018 54.672 1.346 RESID 219 (L): CB 42.167 42.167 42.711 -0.544 RESID 219 (L): H 8.339 8.339 8.307 0.032 RESID 220 (N): N 119.025 119.025 119.224 -0.199 RESID 220 (N): HA 4.623 4.623 4.539 0.084 RESID 220 (N): C 170.314 170.314 174.459 -4.145 RESID 220 (N): CA 53.804 53.804 53.692 0.112 RESID 220 (N): CB 38.545 38.545 38.846 -0.301 RESID 220 (N): H 8.541 8.541 8.254 0.287 RESID 221 (E): N 121.112 121.112 123.876 -2.764 RESID 221 (E): HA 4.176 4.176 4.539 -0.363 RESID 221 (E): C 171.882 171.882 176.576 -4.694 RESID 221 (E): CA 58.212 58.212 57.156 1.056 RESID 221 (E): CB 29.971 29.971 30.046 -0.075 RESID 221 (E): H 8.380 8.380 8.539 -0.159 RESID 222 (L): N 121.204 121.204 120.270 0.934 RESID 222 (L): HA 4.224 4.224 4.392 -0.168 RESID 222 (L): C 173.228 173.228 176.318 -3.090 RESID 222 (L): CA 56.860 56.860 54.853 2.007 RESID 222 (L): CB 42.070 42.070 42.478 -0.408 RESID 222 (L): H 8.114 8.114 7.730 0.384 RESID 223 (E): N 121.068 121.068 118.009 3.059 RESID 223 (E): HA 4.164 4.164 4.078 0.086 RESID 223 (E): C 172.352 172.352 175.408 -3.056 RESID 223 (E): CA 58.261 58.261 57.188 1.073 RESID 223 (E): CB 29.909 29.909 29.191 0.718 RESID 223 (E): H 8.301 8.301 8.297 0.004 RESID 224 (A): N 123.492 123.492 128.910 -5.418 RESID 224 (A): HA 4.136 4.136 4.551 -0.415 RESID 224 (A): C 173.892 173.892 177.839 -3.947 RESID 224 (A): CA 54.749 54.749 51.985 2.764 RESID 224 (A): CB 18.823 18.823 19.808 -0.985 RESID 224 (A): H 8.276 8.276 8.782 -0.506 RESID 225 (K): N 117.881 117.881 119.723 -1.842 RESID 225 (K): HA 4.151 4.151 4.083 0.068 RESID 225 (K): C 172.906 172.906 176.044 -3.138 RESID 225 (K): CA 58.330 58.330 56.827 1.503 RESID 225 (K): CB 32.392 32.392 30.806 1.586 RESID 225 (K): H 8.203 8.203 8.158 0.045 RESID 226 (T): N 115.404 115.404 112.548 2.856 RESID 226 (T): HA 4.003 4.003 4.079 -0.076 RESID 226 (T): C 169.899 169.899 175.699 -5.800 RESID 226 (T): CA 65.118 65.118 62.591 2.527 RESID 226 (T): CB 69.153 69.153 69.638 -0.485 RESID 226 (T): H 7.959 7.959 7.503 0.456 RESID 227 (R): N 121.500 121.500 124.707 -3.207 RESID 227 (R): HA 4.033 4.033 4.109 -0.076 RESID 227 (R): C 172.371 172.371 176.884 -4.513 RESID 227 (R): CA 58.826 58.826 58.332 0.494 RESID 227 (R): CB 29.964 29.964 29.967 -0.003 RESID 227 (R): H 8.145 8.145 8.559 -0.414 RESID 228 (V): N 118.424 118.424 119.038 -0.614 RESID 228 (V): HA 3.789 3.789 3.863 -0.074 RESID 228 (V): C 172.675 172.675 176.489 -3.814 RESID 228 (V): CA 65.835 65.835 64.371 1.464 RESID 228 (V): CB 31.967 31.967 31.594 0.373 RESID 228 (V): H 7.693 7.693 7.827 -0.134 RESID 229 (K): N 121.690 121.690 117.902 3.788 RESID 229 (K): HA 3.388 3.388 4.224 -0.836 RESID 229 (K): C 172.426 172.426 179.233 -6.807 RESID 229 (K): CA 59.579 59.579 58.509 1.070 RESID 229 (K): CB 32.353 32.353 31.946 0.407 RESID 229 (K): H 7.452 7.452 7.742 -0.290 RESID 230 (L): N 118.811 118.811 120.515 -1.704 RESID 230 (L): HA 4.081 4.081 4.286 -0.205 RESID 230 (L): C 174.169 174.169 177.997 -3.828 RESID 230 (L): CA 57.723 57.723 56.434 1.290 RESID 230 (L): CB 41.559 41.559 40.912 0.647 RESID 230 (L): H 8.124 8.124 7.941 0.183 RESID 231 (N): N 118.210 118.210 118.596 -0.386 RESID 231 (N): HA 4.541 4.541 4.503 0.038 RESID 231 (N): C 171.633 171.633 177.126 -5.493 RESID 231 (N): CA 55.957 55.957 56.145 -0.188 RESID 231 (N): CB 38.407 38.407 37.903 0.504 RESID 231 (N): H 8.471 8.471 7.897 0.574 RESID 232 (F): N 121.787 121.787 118.212 3.575 RESID 232 (F): HA 4.276 4.276 4.459 -0.183 RESID 232 (F): C 170.536 170.536 178.067 -7.531 RESID 232 (F): CA 61.899 61.899 61.211 0.688 RESID 232 (F): CB 39.803 39.803 38.354 1.449 RESID 232 (F): H 7.995 7.995 7.332 0.663 RESID 233 (L): N 118.634 118.634 119.922 -1.288 RESID 233 (L): HA 4.062 4.062 4.025 0.037 RESID 233 (L): C 172.260 172.260 178.360 -6.100 RESID 233 (L): CA 57.447 57.447 57.680 -0.233 RESID 233 (L): CB 41.709 41.709 41.267 0.442 RESID 233 (L): H 8.301 8.301 8.005 0.296 RESID 234 (D): N 119.355 119.355 119.416 -0.061 RESID 234 (D): HA 4.431 4.431 4.359 0.072 RESID 234 (D): C 173.053 173.053 178.835 -5.782 RESID 234 (D): CA 57.505 57.505 57.756 -0.251 RESID 234 (D): CB 41.507 41.507 40.517 0.990 RESID 234 (D): H 8.186 8.186 7.733 0.453 RESID 235 (Q): N 118.273 118.273 119.595 -1.322 RESID 235 (Q): HA 4.029 4.029 4.039 -0.010 RESID 235 (Q): C 173.210 173.210 178.416 -5.206 RESID 235 (Q): CA 59.066 59.066 58.953 0.113 RESID 235 (Q): CB 28.658 28.658 28.799 -0.141 RESID 235 (Q): H 7.985 7.985 8.159 -0.174 RESID 236 (I): N 119.891 119.891 119.120 0.771 RESID 236 (I): HA 3.302 3.302 3.677 -0.375 RESID 236 (I): C 171.836 171.836 177.051 -5.215 RESID 236 (I): CA 63.905 63.905 62.958 0.947 RESID 236 (I): CB 36.807 36.807 37.477 -0.670 RESID 236 (I): H 7.969 7.969 7.337 0.632 RESID 237 (A): N 124.290 124.290 122.733 1.557 RESID 237 (A): HA 4.187 4.187 4.174 0.013 RESID 237 (A): C 175.257 175.257 179.096 -3.839 RESID 237 (A): CA 55.957 55.957 55.286 0.671 RESID 237 (A): CB 18.126 18.126 18.065 0.061 RESID 237 (A): H 8.202 8.202 8.314 -0.112 RESID 238 (K): N 119.241 119.241 119.529 -0.288 RESID 238 (K): HA 4.042 4.042 4.103 -0.061 RESID 238 (K): C 173.846 173.846 178.342 -4.496 RESID 238 (K): CA 58.992 58.992 58.258 0.735 RESID 238 (K): CB 32.298 32.298 32.100 0.198 RESID 238 (K): H 8.264 8.264 7.639 0.625 RESID 239 (F): N 119.889 119.889 118.582 1.307 RESID 239 (F): HA 3.991 3.991 4.272 -0.281 RESID 239 (F): C 171.541 171.541 176.425 -4.884 RESID 239 (F): CA 61.034 61.034 60.360 0.674 RESID 239 (F): CB 38.849 38.849 38.959 -0.110 RESID 239 (F): H 7.962 7.962 7.574 0.388 RESID 240 (W): N 119.408 119.408 117.937 1.471 RESID 240 (W): HA 4.010 4.010 4.338 -0.328 RESID 240 (W): C 173.219 173.219 177.493 -4.274 RESID 240 (W): CA 60.877 60.877 58.922 1.955 RESID 240 (W): CB 28.500 28.500 30.076 -1.575 RESID 240 (W): H 7.941 7.941 7.856 0.085 RESID 241 (E): N 121.346 121.346 117.193 4.153 RESID 241 (E): HA 4.186 4.186 3.930 0.256 RESID 241 (E): C 175.645 175.645 175.899 -0.254 RESID 241 (E): CA 59.542 59.542 59.206 0.336 RESID 241 (E): CB 29.578 29.578 28.642 0.936 RESID 241 (E): H 8.270 8.270 8.575 -0.305 RESID 242 (L): N 122.138 122.138 118.981 3.157 RESID 242 (L): HA 4.062 4.062 4.716 -0.654 RESID 242 (L): C 173.182 173.182 176.023 -2.841 RESID 242 (L): CA 57.447 57.447 54.615 2.832 RESID 242 (L): CB 41.423 41.423 42.792 -1.369 RESID 242 (L): H 7.992 7.992 8.050 -0.058 RESID 243 (Q): N 114.935 114.935 121.483 -6.548 RESID 243 (Q): HA 4.084 4.084 4.347 -0.263 RESID 243 (Q): C 171.024 171.024 176.211 -5.187 RESID 243 (Q): CA 54.743 54.743 54.554 0.188 RESID 243 (Q): CB 28.419 28.419 26.352 2.067 RESID 243 (Q): H 7.284 7.284 7.929 -0.645 RESID 244 (G): N 106.984 106.984 110.403 -3.419 RESID 244 (G): C 168.719 168.719 173.518 -4.799 RESID 244 (G): CA 45.416 45.416 45.047 0.369 RESID 244 (G): H 7.880 7.880 7.808 0.072 RESID 245 (S): N 115.512 115.512 116.074 -0.562 RESID 245 (S): HA 4.748 4.748 4.056 0.692 RESID 245 (S): C 167.243 167.243 173.444 -6.201 RESID 245 (S): CA 55.630 55.630 58.710 -3.080 RESID 245 (S): CB 64.455 64.455 63.787 0.668 RESID 245 (S): H 7.967 7.967 8.193 -0.226 RESID 246 (S): N 115.591 115.591 114.695 0.896 RESID 246 (S): HA 4.401 4.401 4.596 -0.195 RESID 246 (S): C 168.193 168.193 174.450 -6.257 RESID 246 (S): CA 58.054 58.054 57.340 0.714 RESID 246 (S): CB 64.069 64.069 63.972 0.097 RESID 246 (S): H 8.366 8.366 8.140 0.226 RESID 247 (L): N 125.274 125.274 125.409 -0.135 RESID 247 (L): HA 3.959 3.959 4.402 -0.443 RESID 247 (L): C 169.743 169.743 176.331 -6.588 RESID 247 (L): CA 55.582 55.582 53.918 1.664 RESID 247 (L): CB 42.936 42.936 43.047 -0.111 RESID 247 (L): H 9.053 9.053 7.852 1.201 RESID 248 (K): N 129.804 129.804 119.902 9.902 RESID 248 (K): HA 4.468 4.468 4.052 0.416 RESID 248 (K): C 169.660 169.660 174.651 -4.991 RESID 248 (K): CA 54.318 54.318 56.913 -2.595 RESID 248 (K): CB 33.226 33.226 31.271 1.955 RESID 248 (K): H 8.121 8.121 8.573 -0.452 RESID 249 (I): N 126.783 126.783 118.228 8.555 RESID 249 (I): HA 3.991 3.991 4.401 -0.410 RESID 249 (I): CA 59.083 59.083 57.878 1.205 RESID 249 (I): CB 37.635 37.635 36.740 0.895 RESID 249 (I): H 8.674 8.674 8.123 0.551 RESID 250 (P): HA 4.372 4.372 4.175 0.198 RESID 250 (P): C 168.996 168.996 176.511 -7.515 RESID 250 (P): CA 62.193 62.193 64.107 -1.914 RESID 250 (P): CB 32.576 32.576 32.489 0.087 RESID 251 (M): N 117.438 117.438 118.298 -0.860 RESID 251 (M): HA 4.763 4.763 4.902 -0.139 RESID 251 (M): C 171.144 171.144 176.736 -5.592 RESID 251 (M): CA 53.694 53.694 54.235 -0.541 RESID 251 (M): CB 33.330 33.330 32.823 0.507 RESID 251 (M): H 8.299 8.299 7.511 0.788 RESID 252 (V): N 124.530 124.530 125.944 -1.414 RESID 252 (V): HA 4.195 4.195 3.759 0.436 RESID 252 (V): C 169.724 169.724 176.795 -7.071 RESID 252 (V): CA 61.806 61.806 65.673 -3.867 RESID 252 (V): CB 34.563 34.563 32.457 2.106 RESID 252 (V): H 8.914 8.914 8.708 0.206 RESID 253 (E): N 126.297 126.297 117.681 8.616 RESID 253 (E): HA 3.767 3.767 4.094 -0.327 RESID 253 (E): C 169.872 169.872 178.662 -8.790 RESID 253 (E): CA 57.355 57.355 58.974 -1.619 RESID 253 (E): CB 27.203 27.203 28.728 -1.525 RESID 253 (E): H 9.482 9.482 8.408 1.074 RESID 254 (R): N 107.598 107.598 118.079 -10.481 RESID 254 (R): HA 3.707 3.707 4.198 -0.491 RESID 254 (R): C 169.235 169.235 177.591 -8.356 RESID 254 (R): CA 58.105 58.105 57.041 1.064 RESID 254 (R): CB 27.337 27.337 30.437 -3.100 RESID 254 (R): H 8.651 8.651 8.241 0.410 RESID 255 (K): N 118.768 118.768 114.070 4.698 RESID 255 (K): HA 4.674 4.674 3.965 0.709 RESID 255 (K): C 169.604 169.604 175.442 -5.838 RESID 255 (K): CA 54.743 54.743 58.049 -3.306 RESID 255 (K): CB 36.392 36.392 30.384 6.008 RESID 255 (K): H 7.718 7.718 7.841 -0.123 RESID 256 (A): N 126.745 126.745 123.476 3.269 RESID 256 (A): HA 4.321 4.321 4.296 0.025 RESID 256 (A): C 173.062 173.062 177.179 -4.117 RESID 256 (A): CA 53.341 53.341 52.225 1.116 RESID 256 (A): CB 18.347 18.347 19.585 -1.238 RESID 256 (A): H 8.762 8.762 7.658 1.104 RESID 257 (L): N 125.939 125.939 124.132 1.807 RESID 257 (L): HA 4.180 4.180 4.438 -0.258 RESID 257 (L): C 169.604 169.604 176.371 -6.767 RESID 257 (L): CA 55.245 55.245 53.771 1.474 RESID 257 (L): CB 43.351 43.351 40.364 2.986 RESID 257 (L): H 8.397 8.397 8.333 0.064 RESID 258 (D): N 126.703 126.703 126.082 0.621 RESID 258 (D): HA 4.755 4.755 4.971 -0.216 RESID 258 (D): C 169.936 169.936 175.986 -6.050 RESID 258 (D): CA 52.370 52.370 53.520 -1.150 RESID 258 (D): CB 39.456 39.456 40.800 -1.344 RESID 258 (D): H 8.766 8.766 8.411 0.355 RESID 259 (L): N 125.336 125.336 123.720 1.616 RESID 259 (L): HA 3.981 3.981 4.222 -0.241 RESID 259 (L): C 172.352 172.352 177.461 -5.109 RESID 259 (L): CA 57.778 57.778 57.124 0.654 RESID 259 (L): CB 43.209 43.209 42.220 0.989 RESID 259 (L): H 8.116 8.116 7.996 0.120 RESID 260 (Y): N 117.813 117.813 119.455 -1.642 RESID 260 (Y): HA 3.682 3.682 4.207 -0.525 RESID 260 (Y): C 171.089 171.089 177.826 -6.737 RESID 260 (Y): CA 61.747 61.747 62.347 -0.600 RESID 260 (Y): CB 38.406 38.406 38.143 0.263 RESID 260 (Y): H 8.477 8.477 8.598 -0.121 RESID 261 (T): N 118.866 118.866 113.232 5.634 RESID 261 (T): HA 3.827 3.827 4.029 -0.202 RESID 261 (T): C 169.604 169.604 176.361 -6.757 RESID 261 (T): CA 67.637 67.637 65.137 2.500 RESID 261 (T): CB 67.215 67.215 68.758 -1.543 RESID 261 (T): H 7.916 7.916 7.892 0.024 RESID 262 (L): N 120.913 120.913 122.459 -1.546 RESID 262 (L): HA 4.379 4.379 4.050 0.329 RESID 262 (L): C 171.467 171.467 177.964 -6.497 RESID 262 (L): CA 58.716 58.716 57.962 0.754 RESID 262 (L): CB 42.050 42.050 42.000 0.050 RESID 262 (L): H 8.140 8.140 7.720 0.420 RESID 263 (H): N 116.373 116.373 117.918 -1.545 RESID 263 (H): HA 4.489 4.489 4.446 0.043 RESID 263 (H): C 171.098 171.098 177.802 -6.704 RESID 263 (H): CA 60.910 60.910 59.796 1.114 RESID 263 (H): CB 30.350 30.350 29.973 0.377 RESID 263 (H): H 8.079 8.079 8.369 -0.290 RESID 264 (R): N 119.190 119.190 118.844 0.346 RESID 264 (R): HA 3.564 3.564 3.996 -0.432 RESID 264 (R): C 173.763 173.763 178.620 -4.857 RESID 264 (R): CA 59.263 59.263 59.075 0.188 RESID 264 (R): CB 29.798 29.798 30.126 -0.328 RESID 264 (R): H 8.242 8.242 7.493 0.749 RESID 265 (I): N 119.519 119.519 120.310 -0.791 RESID 265 (I): HA 3.510 3.510 4.005 -0.495 RESID 265 (I): C 172.260 172.260 178.072 -5.812 RESID 265 (I): CA 64.922 64.922 64.681 0.240 RESID 265 (I): CB 37.464 37.464 37.881 -0.417 RESID 265 (I): H 8.680 8.680 7.829 0.851 RESID 266 (V): N 119.176 119.176 119.030 0.146 RESID 266 (V): HA 3.055 3.055 3.394 -0.339 RESID 266 (V): C 173.616 173.616 177.581 -3.965 RESID 266 (V): CA 66.994 66.994 65.882 1.112 RESID 266 (V): CB 30.737 30.737 31.073 -0.336 RESID 266 (V): H 8.173 8.173 7.558 0.615 RESID 267 (Q): N 118.481 118.481 120.042 -1.561 RESID 267 (Q): HA 3.680 3.680 3.833 -0.153 RESID 267 (Q): C 171.080 171.080 178.394 -7.314 RESID 267 (Q): CA 59.044 59.044 58.599 0.445 RESID 267 (Q): CB 27.370 27.370 28.378 -1.008 RESID 267 (Q): H 8.205 8.205 7.714 0.491 RESID 268 (E): N 122.392 122.392 119.017 3.375 RESID 268 (E): HA 3.915 3.915 4.048 -0.133 RESID 268 (E): C 173.145 173.145 178.028 -4.883 RESID 268 (E): CA 59.541 59.541 58.587 0.954 RESID 268 (E): CB 29.541 29.541 28.941 0.601 RESID 268 (E): H 8.096 8.096 7.888 0.208 RESID 269 (E): N 116.107 116.107 117.865 -1.758 RESID 269 (E): HA 4.172 4.172 4.112 0.060 RESID 269 (E): C 170.075 170.075 176.644 -6.569 RESID 269 (E): CA 55.508 55.508 55.996 -0.488 RESID 269 (E): CB 28.751 28.751 29.504 -0.753 RESID 269 (E): H 7.553 7.553 7.433 0.120 RESID 270 (G): N 104.662 104.662 106.960 -2.298 RESID 270 (G): C 169.549 169.549 174.042 -4.493 RESID 270 (G): CA 44.657 44.657 44.906 -0.249 RESID 270 (G): H 7.465 7.465 7.680 -0.215 RESID 271 (G): N 109.997 109.997 106.064 3.933 RESID 271 (G): C 168.682 168.682 175.100 -6.418 RESID 271 (G): CA 43.366 43.366 44.389 -1.023 RESID 271 (G): H 8.552 8.552 7.702 0.850 RESID 272 (M): N 122.785 122.785 119.744 3.041 RESID 272 (M): HA 3.193 3.193 3.848 -0.655 RESID 272 (M): C 171.430 171.430 177.484 -6.054 RESID 272 (M): CA 60.454 60.454 58.934 1.520 RESID 272 (M): CB 33.272 33.272 32.402 0.870 RESID 272 (M): H 9.315 9.315 8.705 0.610 RESID 273 (E): N 117.923 117.923 119.555 -1.632 RESID 273 (E): HA 3.996 3.996 4.049 -0.053 RESID 273 (E): C 173.920 173.920 179.096 -5.176 RESID 273 (E): CA 60.317 60.317 60.194 0.124 RESID 273 (E): CB 28.529 28.529 28.327 0.202 RESID 273 (E): H 8.965 8.965 8.507 0.459 RESID 274 (Q): N 120.947 120.947 119.595 1.352 RESID 274 (Q): HA 3.715 3.715 4.068 -0.353 RESID 274 (Q): C 172.048 172.048 177.947 -5.899 RESID 274 (Q): CA 58.606 58.606 58.670 -0.064 RESID 274 (Q): CB 28.441 28.441 27.970 0.471 RESID 274 (Q): H 8.502 8.502 7.758 0.744 RESID 275 (T): N 116.860 116.860 115.697 1.163 RESID 275 (T): HA 3.426 3.426 3.749 -0.323 RESID 275 (T): C 171.172 171.172 176.141 -4.969 RESID 275 (T): CA 67.372 67.372 66.010 1.362 RESID 275 (T): CB 66.884 66.884 67.806 -0.922 RESID 275 (T): H 7.837 7.837 8.000 -0.163 RESID 276 (T): N 118.811 118.811 117.061 1.750 RESID 276 (T): HA 4.239 4.239 4.488 -0.249 RESID 276 (T): C 172.362 172.362 176.134 -3.772 RESID 276 (T): CA 66.534 66.534 65.972 0.562 RESID 276 (T): CB 68.755 68.755 68.970 -0.215 RESID 276 (T): H 8.300 8.300 7.782 0.518 RESID 277 (K): N 125.636 125.636 120.752 4.884 RESID 277 (K): HA 3.974 3.974 4.111 -0.137 RESID 277 (K): C 172.352 172.352 178.353 -6.001 RESID 277 (K): CA 60.096 60.096 58.780 1.316 RESID 277 (K): CB 32.613 32.613 32.549 0.064 RESID 277 (K): H 8.894 8.894 7.496 1.398 RESID 278 (D): N 115.675 115.675 117.514 -1.839 RESID 278 (D): HA 4.726 4.726 4.578 0.148 RESID 278 (D): C 169.060 169.060 176.455 -7.395 RESID 278 (D): CA 54.301 54.301 54.835 -0.534 RESID 278 (D): CB 40.229 40.229 40.888 -0.659 RESID 278 (D): H 8.205 8.205 7.916 0.289 RESID 279 (R): N 117.481 117.481 115.813 1.668 RESID 279 (R): HA 4.261 4.261 4.011 0.250 RESID 279 (R): C 171.937 171.937 175.710 -3.773 RESID 279 (R): CA 57.171 57.171 57.700 -0.529 RESID 279 (R): CB 26.583 26.583 28.265 -1.682 RESID 279 (R): H 7.860 7.860 7.733 0.127 RESID 280 (K): N 114.580 114.580 118.623 -4.043 RESID 280 (K): HA 4.763 4.763 4.411 0.352 RESID 280 (K): C 171.522 171.522 177.243 -5.721 RESID 280 (K): CA 55.736 55.736 56.070 -0.334 RESID 280 (K): CB 33.772 33.772 31.646 2.126 RESID 280 (K): H 8.639 8.639 7.578 1.061 RESID 281 (W): N 121.950 121.950 120.749 1.201 RESID 281 (W): HA 3.907 3.907 4.197 -0.290 RESID 281 (W): C 172.813 172.813 177.296 -4.483 RESID 281 (W): CA 62.138 62.138 60.485 1.653 RESID 281 (W): CB 27.205 27.205 28.881 -1.676 RESID 281 (W): H 8.054 8.054 8.366 -0.312 RESID 282 (A): N 121.291 121.291 121.748 -0.457 RESID 282 (A): HA 4.254 4.254 4.366 -0.112 RESID 282 (A): C 174.169 174.169 179.622 -5.453 RESID 282 (A): CA 55.165 55.165 54.766 0.400 RESID 282 (A): CB 17.947 17.947 18.344 -0.397 RESID 282 (A): H 8.646 8.646 8.099 0.547 RESID 283 (K): N 121.568 121.568 117.004 4.564 RESID 283 (K): HA 4.069 4.069 4.108 -0.039 RESID 283 (K): C 173.588 173.588 178.844 -5.256 RESID 283 (K): CA 59.157 59.157 57.980 1.177 RESID 283 (K): CB 32.282 32.282 31.831 0.451 RESID 283 (K): H 7.377 7.377 7.508 -0.131 RESID 284 (V): N 120.437 120.437 119.916 0.521 RESID 284 (V): HA 3.243 3.243 3.550 -0.307 RESID 284 (V): C 171.818 171.818 177.727 -5.909 RESID 284 (V): CA 67.104 67.104 66.419 0.685 RESID 284 (V): CB 31.233 31.233 31.309 -0.076 RESID 284 (V): H 7.910 7.910 7.353 0.557 RESID 285 (A): N 119.442 119.442 121.493 -2.051 RESID 285 (A): HA 4.025 4.025 3.396 0.629 RESID 285 (A): C 173.726 173.726 179.098 -5.372 RESID 285 (A): CA 55.736 55.736 55.347 0.389 RESID 285 (A): CB 18.458 18.458 18.249 0.209 RESID 285 (A): H 8.114 8.114 7.567 0.547 RESID 286 (N): N 117.215 117.215 117.049 0.166 RESID 286 (N): HA 4.578 4.578 4.496 0.082 RESID 286 (N): C 174.575 174.575 177.548 -2.973 RESID 286 (N): CA 56.729 56.729 55.648 1.081 RESID 286 (N): CB 39.401 39.401 38.514 0.887 RESID 286 (N): H 8.245 8.245 8.006 0.239 RESID 287 (R): N 121.814 121.814 120.026 1.788 RESID 287 (R): HA 4.066 4.066 4.170 -0.104 RESID 287 (R): C 172.528 172.528 178.108 -5.580 RESID 287 (R): CA 59.916 59.916 57.874 2.042 RESID 287 (R): CB 30.180 30.180 29.976 0.204 RESID 287 (R): H 8.750 8.750 7.922 0.828 RESID 288 (M): N 117.248 117.248 118.776 -1.528 RESID 288 (M): HA 4.176 4.176 4.522 -0.346 RESID 288 (M): C 168.313 168.313 174.790 -6.477 RESID 288 (M): CA 56.453 56.453 54.344 2.108 RESID 288 (M): CB 33.441 33.441 32.654 0.787 RESID 288 (M): H 7.774 7.774 7.633 0.141 RESID 289 (Q): N 110.683 110.683 115.056 -4.373 RESID 289 (Q): HA 3.892 3.892 4.051 -0.159 RESID 289 (Q): C 170.075 170.075 175.069 -4.994 RESID 289 (Q): CA 57.138 57.138 56.594 0.544 RESID 289 (Q): CB 25.218 25.218 25.916 -0.698 RESID 289 (Q): H 7.901 7.901 7.419 0.482 RESID 290 (Y): N 118.584 118.584 120.240 -1.656 RESID 290 (Y): HA 4.894 4.894 4.521 0.373 RESID 290 (Y): CA 56.910 56.910 56.485 0.425 RESID 290 (Y): CB 37.918 37.918 38.160 -0.242 RESID 290 (Y): H 7.913 7.913 8.080 -0.167 RESID 291 (P): HA 4.510 4.510 4.295 0.215 RESID 291 (P): C 171.615 171.615 176.256 -4.641 RESID 291 (P): CA 63.043 63.043 64.436 -1.393 RESID 291 (P): CB 32.131 32.131 32.254 -0.123 RESID 292 (S): N 117.068 117.068 111.003 6.065 RESID 292 (S): HA 4.740 4.740 4.718 0.022 RESID 292 (S): CA 58.109 58.109 57.473 0.636 RESID 292 (S): CB 62.617 62.617 65.742 -3.125 RESID 292 (S): H 8.594 8.594 7.627 0.967 RESID 294 (K): HA 4.224 4.224 4.280 -0.056 RESID 294 (K): C 172.565 172.565 178.362 -5.797 RESID 294 (K): CA 58.109 58.109 59.090 -0.981 RESID 294 (K): CB 32.392 32.392 32.196 0.196 RESID 295 (S): N 113.901 113.901 115.366 -1.465 RESID 295 (S): HA 3.892 3.892 4.297 -0.405 RESID 295 (S): C 175.027 175.027 176.253 -1.226 RESID 295 (S): CA 59.599 59.599 61.494 -1.895 RESID 295 (S): CB 62.579 62.579 62.508 0.071 RESID 295 (S): H 8.223 8.223 8.294 -0.071 RESID 296 (V): N 122.443 122.443 117.882 4.561 RESID 296 (V): HA 3.760 3.760 3.930 -0.170 RESID 296 (V): C 172.288 172.288 177.944 -5.656 RESID 296 (V): CA 65.247 65.247 65.165 0.082 RESID 296 (V): CB 31.564 31.564 31.010 0.554 RESID 296 (V): H 8.093 8.093 7.998 0.095 RESID 297 (G): N 109.331 109.331 107.972 1.359 RESID 297 (G): C 168.811 168.811 175.309 -6.498 RESID 297 (G): CA 48.286 48.286 47.088 1.198 RESID 297 (G): H 8.725 8.725 7.606 1.119 RESID 298 (A): N 121.568 121.568 123.819 -2.251 RESID 298 (A): HA 3.856 3.856 4.117 -0.261 RESID 298 (A): C 175.091 175.091 179.614 -4.523 RESID 298 (A): CA 54.687 54.687 54.604 0.083 RESID 298 (A): CB 18.016 18.016 18.333 -0.317 RESID 298 (A): H 7.739 7.739 7.655 0.084 RESID 299 (T): N 118.554 118.554 116.758 1.796 RESID 299 (T): HA 3.750 3.750 3.940 -0.190 RESID 299 (T): C 169.743 169.743 177.048 -7.305 RESID 299 (T): CA 66.001 66.001 66.647 -0.646 RESID 299 (T): CB 68.374 68.374 68.828 -0.453 RESID 299 (T): H 7.697 7.697 7.753 -0.056 RESID 300 (L): N 120.264 120.264 122.231 -1.967 RESID 300 (L): HA 3.900 3.900 4.311 -0.411 RESID 300 (L): C 171.854 171.854 178.505 -6.651 RESID 300 (L): CA 58.385 58.385 57.687 0.698 RESID 300 (L): CB 41.183 41.183 41.689 -0.506 RESID 300 (L): H 8.235 8.235 8.134 0.101 RESID 301 (K): N 120.637 120.637 119.496 1.141 RESID 301 (K): HA 1.850 1.850 2.270 -0.420 RESID 301 (K): C 171.753 171.753 178.215 -6.462 RESID 301 (K): CA 58.495 58.495 59.181 -0.686 RESID 301 (K): CB 32.464 32.464 31.462 1.002 RESID 301 (K): H 7.562 7.562 7.609 -0.047 RESID 302 (A): N 118.934 118.934 120.408 -1.474 RESID 302 (A): HA 4.040 4.040 3.887 0.153 RESID 302 (A): C 175.691 175.691 179.763 -4.072 RESID 302 (A): CA 54.687 54.687 54.938 -0.251 RESID 302 (A): CB 17.685 17.685 17.870 -0.185 RESID 302 (A): H 7.042 7.042 7.607 -0.565 RESID 303 (H): N 115.831 115.831 118.083 -2.252 RESID 303 (H): HA 4.748 4.748 4.054 0.694 RESID 303 (H): C 172.906 172.906 177.852 -4.946 RESID 303 (H): CA 58.716 58.716 60.886 -2.170 RESID 303 (H): CB 31.078 31.078 29.789 1.289 RESID 303 (H): H 7.970 7.970 7.669 0.301 RESID 304 (Y): N 122.513 122.513 118.226 4.287 RESID 304 (Y): HA 3.789 3.789 4.164 -0.375 RESID 304 (Y): C 174.372 174.372 178.480 -4.108 RESID 304 (Y): CA 63.020 63.020 61.852 1.168 RESID 304 (Y): CB 39.897 39.897 38.175 1.722 RESID 304 (Y): H 9.226 9.226 7.963 1.263 RESID 305 (E): N 119.209 119.209 120.073 -0.864 RESID 305 (E): HA 4.055 4.055 4.155 -0.100 RESID 305 (E): C 172.435 172.435 179.395 -6.960 RESID 305 (E): CA 59.875 59.875 59.582 0.293 RESID 305 (E): CB 30.225 30.225 29.449 0.776 RESID 305 (E): H 8.955 8.955 8.385 0.570 RESID 306 (R): N 115.344 115.344 118.257 -2.913 RESID 306 (R): HA 4.353 4.353 4.258 0.095 RESID 306 (R): C 172.076 172.076 178.668 -6.592 RESID 306 (R): CA 58.661 58.661 58.848 -0.187 RESID 306 (R): CB 31.951 31.951 29.932 2.019 RESID 306 (R): H 7.963 7.963 7.969 -0.006 RESID 307 (I): N 113.560 113.560 118.128 -4.568 RESID 307 (I): HA 4.272 4.272 4.126 0.146 RESID 307 (I): C 171.301 171.301 176.833 -5.532 RESID 307 (I): CA 64.037 64.037 64.303 -0.266 RESID 307 (I): CB 40.427 40.427 38.675 1.752 RESID 307 (I): H 8.483 8.483 7.594 0.889 RESID 308 (L): N 116.991 116.991 119.695 -2.704 RESID 308 (L): HA 4.615 4.615 4.398 0.217 RESID 308 (L): C 173.053 173.053 178.071 -5.018 RESID 308 (L): CA 56.453 56.453 56.481 -0.028 RESID 308 (L): CB 43.376 43.376 42.377 0.999 RESID 308 (L): H 7.531 7.531 8.010 -0.479 RESID 309 (H): N 120.003 120.003 118.429 1.574 RESID 309 (H): HA 4.895 4.895 4.861 0.034 RESID 309 (H): CA 61.036 61.036 60.189 0.847 RESID 309 (H): CB 28.143 28.143 27.998 0.144 RESID 309 (H): H 8.995 8.995 7.855 1.140 RESID 310 (P): HA 4.025 4.025 4.524 -0.499 RESID 310 (P): C 173.856 173.856 176.328 -2.472 RESID 310 (P): CA 59.146 59.146 64.076 -4.930 RESID 310 (P): CB 31.957 31.957 31.754 0.203 RESID 311 (F): N 119.891 119.891 118.745 1.146 RESID 311 (F): HA 2.744 2.744 4.530 -1.786 RESID 311 (F): C 171.117 171.117 176.034 -4.917 RESID 311 (F): CA 59.448 59.448 57.218 2.230 RESID 311 (F): CB 38.849 38.849 41.138 -2.289 RESID 311 (F): H 7.967 7.967 7.782 0.185 RESID 312 (E): N 122.354 122.354 121.647 0.707 RESID 312 (E): HA 3.739 3.739 4.202 -0.463 RESID 312 (E): C 173.588 173.588 178.031 -4.443 RESID 312 (E): CA 58.882 58.882 59.200 -0.319 RESID 312 (E): CB 28.936 28.936 29.184 -0.248 RESID 312 (E): H 8.248 8.248 8.346 -0.098 RESID 313 (V): N 119.330 119.330 119.215 0.115 RESID 313 (V): HA 3.575 3.575 3.714 -0.139 RESID 313 (V): C 173.007 173.007 177.477 -4.470 RESID 313 (V): CA 65.614 65.614 65.362 0.252 RESID 313 (V): CB 31.895 31.895 30.672 1.223 RESID 313 (V): H 7.916 7.916 8.013 -0.097 RESID 314 (Y): N 120.958 120.958 119.517 1.441 RESID 314 (Y): HA 4.179 4.179 4.075 0.104 RESID 314 (Y): C 172.122 172.122 177.049 -4.927 RESID 314 (Y): CA 60.744 60.744 61.082 -0.338 RESID 314 (Y): CB 39.361 39.361 38.363 0.998 RESID 314 (Y): H 7.397 7.397 7.448 -0.051 RESID 315 (T): N 110.904 110.904 110.529 0.375 RESID 315 (T): HA 3.715 3.715 4.098 -0.383 RESID 315 (T): C 170.111 170.111 176.157 -6.046 RESID 315 (T): CA 63.885 63.885 64.151 -0.266 RESID 315 (T): CB 69.201 69.201 69.562 -0.361 RESID 315 (T): H 7.851 7.851 7.470 0.381 RESID 316 (S): N 116.462 116.462 117.153 -0.691 RESID 316 (S): HA 4.261 4.261 4.265 -0.004 RESID 316 (S): C 169.678 169.678 176.076 -6.398 RESID 316 (S): CA 59.971 59.971 60.467 -0.496 RESID 316 (S): CB 63.498 63.498 63.832 -0.334 RESID 316 (S): H 7.668 7.668 7.962 -0.294 RESID 317 (G): N 109.331 109.331 110.995 -1.664 RESID 317 (G): C 168.452 168.452 173.941 -5.489 RESID 317 (G): CA 45.471 45.471 45.394 0.077 RESID 317 (G): H 7.915 7.915 7.966 -0.051 RESID 318 (K): N 120.383 120.383 122.624 -2.241 RESID 318 (K): HA 4.313 4.313 4.659 -0.346 RESID 318 (K): C 170.333 170.333 174.703 -4.370 RESID 318 (K): CA 56.053 56.053 55.385 0.668 RESID 318 (K): CB 33.275 33.275 35.135 -1.860 RESID 318 (K): H 7.667 7.667 7.886 -0.219 RESID 319 (V): N 121.568 121.568 121.861 -0.293 RESID 319 (V): HA 4.077 4.077 4.269 -0.192 RESID 319 (V): C 169.632 169.632 174.840 -5.208 RESID 319 (V): CA 62.560 62.560 62.471 0.089 RESID 319 (V): CB 32.889 32.889 32.122 0.767 RESID 319 (V): H 8.065 8.065 8.384 -0.319 N HA C CA CB H RESID 216 (V): -4.150 0.122 -5.178 0.228 0.347 -0.205 RESID 217 (Q): -2.750 0.042 -4.980 0.338 0.011 0.111 RESID 218 (R): -1.858 0.084 -4.113 -0.705 -0.287 -0.245 RESID 219 (L): 3.567 -0.086 -4.295 1.346 -0.544 0.032 RESID 220 (N): -0.199 0.084 -4.145 0.112 -0.301 0.287 RESID 221 (E): -2.764 -0.363 -4.694 1.056 -0.075 -0.159 RESID 222 (L): 0.934 -0.168 -3.090 2.007 -0.408 0.384 RESID 223 (E): 3.059 0.086 -3.056 1.073 0.718 0.004 RESID 224 (A): -5.418 -0.415 -3.947 2.764 -0.985 -0.506 RESID 225 (K): -1.842 0.068 -3.138 1.503 1.586 0.045 RESID 226 (T): 2.856 -0.076 -5.800 2.527 -0.485 0.456 RESID 227 (R): -3.207 -0.076 -4.513 0.494 -0.003 -0.414 RESID 228 (V): -0.614 -0.074 -3.814 1.464 0.373 -0.134 RESID 229 (K): 3.788 -0.836 -6.807 1.070 0.407 -0.290 RESID 230 (L): -1.704 -0.205 -3.828 1.290 0.647 0.183 RESID 231 (N): -0.386 0.038 -5.493 -0.188 0.504 0.574 RESID 232 (F): 3.575 -0.183 -7.531 0.688 1.449 0.663 RESID 233 (L): -1.288 0.037 -6.100 -0.233 0.442 0.296 RESID 234 (D): -0.061 0.072 -5.782 -0.251 0.990 0.453 RESID 235 (Q): -1.322 -0.010 -5.206 0.113 -0.141 -0.174 RESID 236 (I): 0.771 -0.375 -5.215 0.947 -0.670 0.632 RESID 237 (A): 1.557 0.013 -3.839 0.671 0.061 -0.112 RESID 238 (K): -0.288 -0.061 -4.496 0.735 0.198 0.625 RESID 239 (F): 1.307 -0.281 -4.884 0.674 -0.110 0.388 RESID 240 (W): 1.471 -0.328 -4.274 1.955 -1.575 0.085 RESID 241 (E): 4.153 0.256 -0.254 0.336 0.936 -0.305 RESID 242 (L): 3.157 -0.654 -2.841 2.832 -1.369 -0.058 RESID 243 (Q): -6.548 -0.263 -5.187 0.188 2.067 -0.645 RESID 244 (G): -3.419 ----- -4.799 0.369 ----- 0.072 RESID 245 (S): -0.562 0.692 -6.201 -3.080 0.668 -0.226 RESID 246 (S): 0.896 -0.195 -6.257 0.714 0.097 0.226 RESID 247 (L): -0.135 -0.443 -6.588 1.664 -0.111 1.201 RESID 248 (K): 9.902 0.416 -4.991 -2.595 1.955 -0.452 RESID 249 (I): 8.555 -0.410 ----- 1.205 0.895 0.551 RESID 250 (P): ----- 0.198 -7.515 -1.914 0.087 ----- RESID 251 (M): -0.860 -0.139 -5.592 -0.541 0.507 0.788 RESID 252 (V): -1.414 0.436 -7.071 -3.867 2.106 0.206 RESID 253 (E): 8.616 -0.327 -8.790 -1.619 -1.525 1.074 RESID 254 (R): -10.481 -0.491 -8.356 1.064 -3.100 0.410 RESID 255 (K): 4.698 0.709 -5.838 -3.306 6.008 -0.123 RESID 256 (A): 3.269 0.025 -4.117 1.116 -1.238 1.104 RESID 257 (L): 1.807 -0.258 -6.767 1.474 2.986 0.064 RESID 258 (D): 0.621 -0.216 -6.050 -1.150 -1.344 0.355 RESID 259 (L): 1.616 -0.241 -5.109 0.654 0.989 0.120 RESID 260 (Y): -1.642 -0.525 -6.737 -0.600 0.263 -0.121 RESID 261 (T): 5.634 -0.202 -6.757 2.500 -1.543 0.024 RESID 262 (L): -1.546 0.329 -6.497 0.754 0.050 0.420 RESID 263 (H): -1.545 0.043 -6.704 1.114 0.377 -0.290 RESID 264 (R): 0.346 -0.432 -4.857 0.188 -0.328 0.749 RESID 265 (I): -0.791 -0.495 -5.812 0.240 -0.417 0.851 RESID 266 (V): 0.146 -0.339 -3.965 1.112 -0.336 0.615 RESID 267 (Q): -1.561 -0.153 -7.314 0.445 -1.008 0.491 RESID 268 (E): 3.375 -0.133 -4.883 0.954 0.601 0.208 RESID 269 (E): -1.758 0.060 -6.569 -0.488 -0.753 0.120 RESID 270 (G): -2.298 ----- -4.493 -0.249 ----- -0.215 RESID 271 (G): 3.933 ----- -6.418 -1.023 ----- 0.850 RESID 272 (M): 3.041 -0.655 -6.054 1.520 0.870 0.610 RESID 273 (E): -1.632 -0.053 -5.176 0.124 0.202 0.459 RESID 274 (Q): 1.352 -0.353 -5.899 -0.064 0.471 0.744 RESID 275 (T): 1.163 -0.323 -4.969 1.362 -0.922 -0.163 RESID 276 (T): 1.750 -0.249 -3.772 0.562 -0.215 0.518 RESID 277 (K): 4.884 -0.137 -6.001 1.316 0.064 1.398 RESID 278 (D): -1.839 0.148 -7.395 -0.534 -0.659 0.289 RESID 279 (R): 1.668 0.250 -3.773 -0.529 -1.682 0.127 RESID 280 (K): -4.043 0.352 -5.721 -0.334 2.126 1.061 RESID 281 (W): 1.201 -0.290 -4.483 1.653 -1.676 -0.312 RESID 282 (A): -0.457 -0.112 -5.453 0.400 -0.397 0.547 RESID 283 (K): 4.564 -0.039 -5.256 1.177 0.451 -0.131 RESID 284 (V): 0.521 -0.307 -5.909 0.685 -0.076 0.557 RESID 285 (A): -2.051 0.629 -5.372 0.389 0.209 0.547 RESID 286 (N): 0.166 0.082 -2.973 1.081 0.887 0.239 RESID 287 (R): 1.788 -0.104 -5.580 2.042 0.204 0.828 RESID 288 (M): -1.528 -0.346 -6.477 2.108 0.787 0.141 RESID 289 (Q): -4.373 -0.159 -4.994 0.544 -0.698 0.482 RESID 290 (Y): -1.656 0.373 ----- 0.425 -0.242 -0.167 RESID 291 (P): ----- 0.215 -4.641 -1.393 -0.123 ----- RESID 292 (S): 6.065 0.022 ----- 0.636 -3.125 0.967 RESID 294 (K): ----- -0.056 -5.797 -0.981 0.196 ----- RESID 295 (S): -1.465 -0.405 -1.226 -1.895 0.071 -0.071 RESID 296 (V): 4.561 -0.170 -5.656 0.082 0.554 0.095 RESID 297 (G): 1.359 ----- -6.498 1.198 ----- 1.119 RESID 298 (A): -2.251 -0.261 -4.523 0.083 -0.317 0.084 RESID 299 (T): 1.796 -0.190 -7.305 -0.646 -0.453 -0.056 RESID 300 (L): -1.967 -0.411 -6.651 0.698 -0.506 0.101 RESID 301 (K): 1.141 -0.420 -6.462 -0.686 1.002 -0.047 RESID 302 (A): -1.474 0.153 -4.072 -0.251 -0.185 -0.565 RESID 303 (H): -2.252 0.694 -4.946 -2.170 1.289 0.301 RESID 304 (Y): 4.287 -0.375 -4.108 1.168 1.722 1.263 RESID 305 (E): -0.864 -0.100 -6.960 0.293 0.776 0.570 RESID 306 (R): -2.913 0.095 -6.592 -0.187 2.019 -0.006 RESID 307 (I): -4.568 0.146 -5.532 -0.266 1.752 0.889 RESID 308 (L): -2.704 0.217 -5.018 -0.028 0.999 -0.479 RESID 309 (H): 1.574 0.034 ----- 0.847 0.144 1.140 RESID 310 (P): ----- -0.499 -2.472 -4.930 0.203 ----- RESID 311 (F): 1.146 -1.786 -4.917 2.230 -2.289 0.185 RESID 312 (E): 0.707 -0.463 -4.443 -0.319 -0.248 -0.098 RESID 313 (V): 0.115 -0.139 -4.470 0.252 1.223 -0.097 RESID 314 (Y): 1.441 0.104 -4.927 -0.338 0.998 -0.051 RESID 315 (T): 0.375 -0.383 -6.046 -0.266 -0.361 0.381 RESID 316 (S): -0.691 -0.004 -6.398 -0.496 -0.334 -0.294 RESID 317 (G): -1.664 ----- -5.489 0.077 ----- -0.051 RESID 318 (K): -2.241 -0.346 -4.370 0.668 -1.860 -0.219 RESID 319 (V): -0.293 -0.192 -5.208 0.089 0.767 -0.319 DATA CS_STAT_INFO N RMS: 3.137 ppm Count: 100 Average Difference: -0.231 +/- 3.144 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 109 Average Difference: 0.080 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 5.442 ppm Count: 100 Average Difference: 5.264 +/- 1.387 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 104 Average Difference: -0.271 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 1.221 ppm Count: 99 Average Difference: -0.132 +/- 1.220 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 100 Average Difference: -0.236 +/- 0.456 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 122.292 -0.647 RESID 215 (R): HA 4.317 4.317 4.577 -0.260 RESID 215 (R): C 171.071 171.071 175.683 -4.612 RESID 215 (R): CA 56.297 56.297 55.871 0.426 RESID 215 (R): CB 30.757 30.757 30.754 0.003 RESID 215 (R): H 8.454 8.454 8.481 -0.027 RESID 216 (V): N 122.062 122.062 119.569 2.493 RESID 216 (V): HA 4.077 4.077 4.059 0.018 RESID 216 (V): C 170.453 170.453 175.481 -5.028 RESID 216 (V): CA 62.586 62.586 61.606 0.980 RESID 216 (V): CB 32.944 32.944 29.998 2.946 RESID 216 (V): H 8.260 8.260 7.849 0.411 RESID 217 (Q): N 124.542 124.542 125.172 -0.630 RESID 217 (Q): HA 4.313 4.313 4.469 -0.156 RESID 217 (Q): C 170.333 170.333 176.195 -5.862 RESID 217 (Q): CA 55.957 55.957 56.594 -0.637 RESID 217 (Q): CB 29.771 29.771 29.816 -0.045 RESID 217 (Q): H 8.472 8.472 7.848 0.624 RESID 218 (R): N 122.742 122.742 119.562 3.180 RESID 218 (R): HA 4.320 4.320 4.559 -0.239 RESID 218 (R): C 170.932 170.932 175.034 -4.102 RESID 218 (R): CA 56.180 56.180 55.646 0.534 RESID 218 (R): CB 30.737 30.737 31.401 -0.664 RESID 218 (R): H 8.433 8.433 8.223 0.210 RESID 219 (L): N 123.164 123.164 125.060 -1.896 RESID 219 (L): HA 4.299 4.299 4.306 -0.007 RESID 219 (L): C 171.956 171.956 175.628 -3.672 RESID 219 (L): CA 56.018 56.018 55.872 0.146 RESID 219 (L): CB 42.167 42.167 42.946 -0.779 RESID 219 (L): H 8.339 8.339 8.496 -0.157 RESID 220 (N): N 119.025 119.025 118.178 0.847 RESID 220 (N): HA 4.623 4.623 4.459 0.164 RESID 220 (N): C 170.314 170.314 175.282 -4.968 RESID 220 (N): CA 53.804 53.804 53.585 0.219 RESID 220 (N): CB 38.545 38.545 38.219 0.326 RESID 220 (N): H 8.541 8.541 8.120 0.421 RESID 221 (E): N 121.112 121.112 122.762 -1.650 RESID 221 (E): HA 4.176 4.176 4.141 0.035 RESID 221 (E): C 171.882 171.882 177.027 -5.145 RESID 221 (E): CA 58.212 58.212 58.126 0.086 RESID 221 (E): CB 29.971 29.971 30.013 -0.042 RESID 221 (E): H 8.380 8.380 8.639 -0.259 RESID 222 (L): N 121.204 121.204 118.086 3.118 RESID 222 (L): HA 4.224 4.224 4.457 -0.233 RESID 222 (L): C 173.228 173.228 176.709 -3.481 RESID 222 (L): CA 56.860 56.860 55.422 1.438 RESID 222 (L): CB 42.070 42.070 43.282 -1.212 RESID 222 (L): H 8.114 8.114 8.413 -0.299 RESID 223 (E): N 121.068 121.068 117.873 3.195 RESID 223 (E): HA 4.164 4.164 4.493 -0.329 RESID 223 (E): C 172.352 172.352 175.475 -3.123 RESID 223 (E): CA 58.261 58.261 55.833 2.428 RESID 223 (E): CB 29.909 29.909 32.679 -2.770 RESID 223 (E): H 8.301 8.301 7.778 0.523 RESID 224 (A): N 123.492 123.492 124.661 -1.169 RESID 224 (A): HA 4.136 4.136 4.468 -0.332 RESID 224 (A): C 173.892 173.892 177.175 -3.283 RESID 224 (A): CA 54.749 54.749 51.872 2.877 RESID 224 (A): CB 18.823 18.823 17.773 1.050 RESID 224 (A): H 8.276 8.276 8.775 -0.499 RESID 225 (K): N 117.881 117.881 121.555 -3.674 RESID 225 (K): HA 4.151 4.151 4.151 -0.000 RESID 225 (K): C 172.906 172.906 177.404 -4.498 RESID 225 (K): CA 58.330 58.330 57.735 0.595 RESID 225 (K): CB 32.392 32.392 32.655 -0.263 RESID 225 (K): H 8.203 8.203 8.036 0.167 RESID 226 (T): N 115.404 115.404 113.004 2.400 RESID 226 (T): HA 4.003 4.003 4.273 -0.270 RESID 226 (T): C 169.899 169.899 174.980 -5.081 RESID 226 (T): CA 65.118 65.118 62.381 2.737 RESID 226 (T): CB 69.153 69.153 67.711 1.442 RESID 226 (T): H 7.959 7.959 8.254 -0.295 RESID 227 (R): N 121.500 121.500 124.220 -2.720 RESID 227 (R): HA 4.033 4.033 4.361 -0.328 RESID 227 (R): C 172.371 172.371 177.193 -4.822 RESID 227 (R): CA 58.826 58.826 57.869 0.957 RESID 227 (R): CB 29.964 29.964 30.460 -0.496 RESID 227 (R): H 8.145 8.145 7.947 0.198 RESID 228 (V): N 118.424 118.424 118.670 -0.246 RESID 228 (V): HA 3.789 3.789 3.699 0.090 RESID 228 (V): C 172.675 172.675 176.372 -3.697 RESID 228 (V): CA 65.835 65.835 64.233 1.603 RESID 228 (V): CB 31.967 31.967 31.389 0.578 RESID 228 (V): H 7.693 7.693 8.309 -0.616 RESID 229 (K): N 121.690 121.690 118.866 2.824 RESID 229 (K): HA 3.388 3.388 3.923 -0.535 RESID 229 (K): C 172.426 172.426 178.596 -6.170 RESID 229 (K): CA 59.579 59.579 58.909 0.670 RESID 229 (K): CB 32.353 32.353 31.499 0.854 RESID 229 (K): H 7.452 7.452 8.109 -0.657 RESID 230 (L): N 118.811 118.811 119.624 -0.813 RESID 230 (L): HA 4.081 4.081 4.327 -0.246 RESID 230 (L): C 174.169 174.169 177.989 -3.820 RESID 230 (L): CA 57.723 57.723 55.624 2.099 RESID 230 (L): CB 41.559 41.559 40.331 1.228 RESID 230 (L): H 8.124 8.124 7.878 0.246 RESID 231 (N): N 118.210 118.210 119.878 -1.668 RESID 231 (N): HA 4.541 4.541 4.274 0.267 RESID 231 (N): C 171.633 171.633 177.205 -5.572 RESID 231 (N): CA 55.957 55.957 56.581 -0.624 RESID 231 (N): CB 38.407 38.407 38.014 0.393 RESID 231 (N): H 8.471 8.471 7.544 0.927 RESID 232 (F): N 121.787 121.787 117.365 4.422 RESID 232 (F): HA 4.276 4.276 4.302 -0.026 RESID 232 (F): C 170.536 170.536 177.894 -7.358 RESID 232 (F): CA 61.899 61.899 61.235 0.664 RESID 232 (F): CB 39.803 39.803 38.279 1.524 RESID 232 (F): H 7.995 7.995 7.133 0.862 RESID 233 (L): N 118.634 118.634 119.256 -0.622 RESID 233 (L): HA 4.062 4.062 3.819 0.243 RESID 233 (L): C 172.260 172.260 178.613 -6.353 RESID 233 (L): CA 57.447 57.447 57.211 0.236 RESID 233 (L): CB 41.709 41.709 41.330 0.379 RESID 233 (L): H 8.301 8.301 7.767 0.534 RESID 234 (D): N 119.355 119.355 119.532 -0.177 RESID 234 (D): HA 4.431 4.431 4.289 0.142 RESID 234 (D): C 173.053 173.053 178.576 -5.523 RESID 234 (D): CA 57.505 57.505 57.420 0.084 RESID 234 (D): CB 41.507 41.507 40.949 0.558 RESID 234 (D): H 8.186 8.186 7.621 0.565 RESID 235 (Q): N 118.273 118.273 118.650 -0.377 RESID 235 (Q): HA 4.029 4.029 4.051 -0.022 RESID 235 (Q): C 173.210 173.210 178.547 -5.337 RESID 235 (Q): CA 59.066 59.066 58.678 0.388 RESID 235 (Q): CB 28.658 28.658 28.855 -0.197 RESID 235 (Q): H 7.985 7.985 7.792 0.193 RESID 236 (I): N 119.891 119.891 118.475 1.416 RESID 236 (I): HA 3.302 3.302 3.837 -0.535 RESID 236 (I): C 171.836 171.836 176.697 -4.861 RESID 236 (I): CA 63.905 63.905 62.156 1.749 RESID 236 (I): CB 36.807 36.807 37.597 -0.790 RESID 236 (I): H 7.969 7.969 7.233 0.736 RESID 237 (A): N 124.290 124.290 122.726 1.564 RESID 237 (A): HA 4.187 4.187 3.952 0.235 RESID 237 (A): C 175.257 175.257 178.949 -3.692 RESID 237 (A): CA 55.957 55.957 55.168 0.789 RESID 237 (A): CB 18.126 18.126 17.970 0.156 RESID 237 (A): H 8.202 8.202 8.166 0.036 RESID 238 (K): N 119.241 119.241 118.555 0.686 RESID 238 (K): HA 4.042 4.042 4.076 -0.034 RESID 238 (K): C 173.846 173.846 178.611 -4.765 RESID 238 (K): CA 58.992 58.992 59.143 -0.151 RESID 238 (K): CB 32.298 32.298 32.346 -0.048 RESID 238 (K): H 8.264 8.264 7.678 0.586 RESID 239 (F): N 119.889 119.889 119.750 0.139 RESID 239 (F): HA 3.991 3.991 4.265 -0.274 RESID 239 (F): C 171.541 171.541 177.759 -6.218 RESID 239 (F): CA 61.034 61.034 60.948 0.086 RESID 239 (F): CB 38.849 38.849 39.353 -0.504 RESID 239 (F): H 7.962 7.962 7.718 0.244 RESID 240 (W): N 119.408 119.408 118.488 0.920 RESID 240 (W): HA 4.010 4.010 4.279 -0.269 RESID 240 (W): C 173.219 173.219 178.221 -5.002 RESID 240 (W): CA 60.877 60.877 60.174 0.703 RESID 240 (W): CB 28.500 28.500 28.899 -0.399 RESID 240 (W): H 7.941 7.941 8.216 -0.275 RESID 241 (E): N 121.346 121.346 120.760 0.586 RESID 241 (E): HA 4.186 4.186 4.046 0.140 RESID 241 (E): C 175.645 175.645 178.279 -2.634 RESID 241 (E): CA 59.542 59.542 59.326 0.216 RESID 241 (E): CB 29.578 29.578 29.305 0.273 RESID 241 (E): H 8.270 8.270 7.854 0.416 RESID 242 (L): N 122.138 122.138 118.508 3.630 RESID 242 (L): HA 4.062 4.062 4.197 -0.135 RESID 242 (L): C 173.182 173.182 178.645 -5.463 RESID 242 (L): CA 57.447 57.447 56.339 1.108 RESID 242 (L): CB 41.423 41.423 42.108 -0.686 RESID 242 (L): H 7.992 7.992 7.493 0.499 RESID 243 (Q): N 114.935 114.935 117.887 -2.952 RESID 243 (Q): HA 4.084 4.084 4.056 0.028 RESID 243 (Q): C 171.024 171.024 177.375 -6.351 RESID 243 (Q): CA 54.743 54.743 56.087 -1.344 RESID 243 (Q): CB 28.419 28.419 28.920 -0.501 RESID 243 (Q): H 7.284 7.284 7.573 -0.289 RESID 244 (G): N 106.984 106.984 108.268 -1.284 RESID 244 (G): C 168.719 168.719 174.655 -5.936 RESID 244 (G): CA 45.416 45.416 45.096 0.320 RESID 244 (G): H 7.880 7.880 8.053 -0.173 RESID 245 (S): N 115.512 115.512 116.681 -1.169 RESID 245 (S): HA 4.748 4.748 4.630 0.118 RESID 245 (S): C 167.243 167.243 174.492 -7.249 RESID 245 (S): CA 55.630 55.630 57.345 -1.715 RESID 245 (S): CB 64.455 64.455 64.200 0.255 RESID 245 (S): H 7.967 7.967 7.843 0.124 RESID 246 (S): N 115.591 115.591 119.530 -3.939 RESID 246 (S): HA 4.401 4.401 4.524 -0.123 RESID 246 (S): C 168.193 168.193 173.837 -5.644 RESID 246 (S): CA 58.054 58.054 59.051 -0.997 RESID 246 (S): CB 64.069 64.069 63.333 0.736 RESID 246 (S): H 8.366 8.366 8.492 -0.126 RESID 247 (L): N 125.274 125.274 127.553 -2.279 RESID 247 (L): HA 3.959 3.959 3.883 0.076 RESID 247 (L): C 169.743 169.743 175.711 -5.968 RESID 247 (L): CA 55.582 55.582 53.767 1.815 RESID 247 (L): CB 42.936 42.936 43.376 -0.440 RESID 247 (L): H 9.053 9.053 8.210 0.843 RESID 248 (K): N 129.804 129.804 118.053 11.751 RESID 248 (K): HA 4.468 4.468 3.950 0.518 RESID 248 (K): C 169.660 169.660 174.639 -4.979 RESID 248 (K): CA 54.318 54.318 56.936 -2.618 RESID 248 (K): CB 33.226 33.226 31.239 1.987 RESID 248 (K): H 8.121 8.121 8.212 -0.091 RESID 249 (I): N 126.783 126.783 117.857 8.926 RESID 249 (I): HA 3.991 3.991 4.320 -0.329 RESID 249 (I): CA 59.083 59.083 57.227 1.856 RESID 249 (I): CB 37.635 37.635 36.346 1.289 RESID 249 (I): H 8.674 8.674 7.986 0.688 RESID 250 (P): HA 4.372 4.372 4.464 -0.092 RESID 250 (P): C 168.996 168.996 176.484 -7.488 RESID 250 (P): CA 62.193 62.193 63.939 -1.746 RESID 250 (P): CB 32.576 32.576 32.570 0.006 RESID 251 (M): N 117.438 117.438 117.627 -0.189 RESID 251 (M): HA 4.763 4.763 5.177 -0.414 RESID 251 (M): C 171.144 171.144 176.577 -5.433 RESID 251 (M): CA 53.694 53.694 54.136 -0.442 RESID 251 (M): CB 33.330 33.330 32.415 0.915 RESID 251 (M): H 8.299 8.299 7.659 0.640 RESID 252 (V): N 124.530 124.530 124.612 -0.082 RESID 252 (V): HA 4.195 4.195 3.968 0.227 RESID 252 (V): C 169.724 169.724 176.108 -6.384 RESID 252 (V): CA 61.806 61.806 64.739 -2.933 RESID 252 (V): CB 34.563 34.563 32.645 1.918 RESID 252 (V): H 8.914 8.914 8.291 0.623 RESID 253 (E): N 126.297 126.297 117.294 9.003 RESID 253 (E): HA 3.767 3.767 4.159 -0.392 RESID 253 (E): C 169.872 169.872 178.302 -8.430 RESID 253 (E): CA 57.355 57.355 58.561 -1.206 RESID 253 (E): CB 27.203 27.203 28.876 -1.673 RESID 253 (E): H 9.482 9.482 8.599 0.883 RESID 254 (R): N 107.598 107.598 118.413 -10.815 RESID 254 (R): HA 3.707 3.707 4.033 -0.326 RESID 254 (R): C 169.235 169.235 177.366 -8.131 RESID 254 (R): CA 58.105 58.105 58.516 -0.411 RESID 254 (R): CB 27.337 27.337 30.407 -3.070 RESID 254 (R): H 8.651 8.651 8.267 0.384 RESID 255 (K): N 118.768 118.768 113.767 5.001 RESID 255 (K): HA 4.674 4.674 3.912 0.762 RESID 255 (K): C 169.604 169.604 175.673 -6.069 RESID 255 (K): CA 54.743 54.743 58.361 -3.618 RESID 255 (K): CB 36.392 36.392 30.394 5.998 RESID 255 (K): H 7.718 7.718 8.225 -0.507 RESID 256 (A): N 126.745 126.745 123.632 3.113 RESID 256 (A): HA 4.321 4.321 4.270 0.051 RESID 256 (A): C 173.062 173.062 176.771 -3.709 RESID 256 (A): CA 53.341 53.341 52.448 0.893 RESID 256 (A): CB 18.347 18.347 19.561 -1.214 RESID 256 (A): H 8.762 8.762 7.775 0.987 RESID 257 (L): N 125.939 125.939 125.051 0.888 RESID 257 (L): HA 4.180 4.180 4.401 -0.221 RESID 257 (L): C 169.604 169.604 176.266 -6.662 RESID 257 (L): CA 55.245 55.245 54.419 0.827 RESID 257 (L): CB 43.351 43.351 42.070 1.281 RESID 257 (L): H 8.397 8.397 8.344 0.053 RESID 258 (D): N 126.703 126.703 125.464 1.239 RESID 258 (D): HA 4.755 4.755 4.977 -0.222 RESID 258 (D): C 169.936 169.936 176.507 -6.571 RESID 258 (D): CA 52.370 52.370 53.802 -1.432 RESID 258 (D): CB 39.456 39.456 41.692 -2.236 RESID 258 (D): H 8.766 8.766 8.171 0.595 RESID 259 (L): N 125.336 125.336 122.260 3.076 RESID 259 (L): HA 3.981 3.981 4.200 -0.219 RESID 259 (L): C 172.352 172.352 177.710 -5.358 RESID 259 (L): CA 57.778 57.778 57.811 -0.033 RESID 259 (L): CB 43.209 43.209 42.030 1.179 RESID 259 (L): H 8.116 8.116 8.072 0.044 RESID 260 (Y): N 117.813 117.813 119.549 -1.736 RESID 260 (Y): HA 3.682 3.682 4.247 -0.565 RESID 260 (Y): C 171.089 171.089 178.000 -6.911 RESID 260 (Y): CA 61.747 61.747 62.288 -0.541 RESID 260 (Y): CB 38.406 38.406 38.002 0.404 RESID 260 (Y): H 8.477 8.477 8.427 0.050 RESID 261 (T): N 118.866 118.866 113.588 5.278 RESID 261 (T): HA 3.827 3.827 4.034 -0.207 RESID 261 (T): C 169.604 169.604 176.746 -7.142 RESID 261 (T): CA 67.637 67.637 65.202 2.435 RESID 261 (T): CB 67.215 67.215 68.375 -1.160 RESID 261 (T): H 7.916 7.916 8.224 -0.308 RESID 262 (L): N 120.913 120.913 123.496 -2.583 RESID 262 (L): HA 4.379 4.379 4.105 0.274 RESID 262 (L): C 171.467 171.467 177.668 -6.201 RESID 262 (L): CA 58.716 58.716 57.554 1.162 RESID 262 (L): CB 42.050 42.050 41.618 0.432 RESID 262 (L): H 8.140 8.140 8.080 0.060 RESID 263 (H): N 116.373 116.373 118.425 -2.052 RESID 263 (H): HA 4.489 4.489 4.481 0.008 RESID 263 (H): C 171.098 171.098 177.892 -6.794 RESID 263 (H): CA 60.910 60.910 59.855 1.055 RESID 263 (H): CB 30.350 30.350 29.980 0.370 RESID 263 (H): H 8.079 8.079 8.411 -0.332 RESID 264 (R): N 119.190 119.190 118.783 0.407 RESID 264 (R): HA 3.564 3.564 3.933 -0.369 RESID 264 (R): C 173.763 173.763 178.508 -4.745 RESID 264 (R): CA 59.263 59.263 59.395 -0.132 RESID 264 (R): CB 29.798 29.798 30.275 -0.477 RESID 264 (R): H 8.242 8.242 7.323 0.919 RESID 265 (I): N 119.519 119.519 120.149 -0.630 RESID 265 (I): HA 3.510 3.510 3.623 -0.113 RESID 265 (I): C 172.260 172.260 177.995 -5.735 RESID 265 (I): CA 64.922 64.922 65.220 -0.298 RESID 265 (I): CB 37.464 37.464 37.686 -0.222 RESID 265 (I): H 8.680 8.680 7.924 0.756 RESID 266 (V): N 119.176 119.176 117.824 1.352 RESID 266 (V): HA 3.055 3.055 3.302 -0.247 RESID 266 (V): C 173.616 173.616 177.705 -4.089 RESID 266 (V): CA 66.994 66.994 66.610 0.384 RESID 266 (V): CB 30.737 30.737 30.991 -0.255 RESID 266 (V): H 8.173 8.173 7.909 0.264 RESID 267 (Q): N 118.481 118.481 119.008 -0.527 RESID 267 (Q): HA 3.680 3.680 3.914 -0.234 RESID 267 (Q): C 171.080 171.080 178.554 -7.474 RESID 267 (Q): CA 59.044 59.044 58.778 0.266 RESID 267 (Q): CB 27.370 27.370 28.081 -0.711 RESID 267 (Q): H 8.205 8.205 7.429 0.776 RESID 268 (E): N 122.392 122.392 120.298 2.094 RESID 268 (E): HA 3.915 3.915 4.072 -0.157 RESID 268 (E): C 173.145 173.145 177.436 -4.291 RESID 268 (E): CA 59.541 59.541 58.675 0.867 RESID 268 (E): CB 29.541 29.541 29.325 0.216 RESID 268 (E): H 8.096 8.096 8.044 0.052 RESID 269 (E): N 116.107 116.107 117.800 -1.693 RESID 269 (E): HA 4.172 4.172 4.389 -0.217 RESID 269 (E): C 170.075 170.075 176.250 -6.175 RESID 269 (E): CA 55.508 55.508 55.423 0.085 RESID 269 (E): CB 28.751 28.751 29.388 -0.637 RESID 269 (E): H 7.553 7.553 7.632 -0.079 RESID 270 (G): N 104.662 104.662 107.059 -2.397 RESID 270 (G): C 169.549 169.549 173.647 -4.098 RESID 270 (G): CA 44.657 44.657 44.677 -0.020 RESID 270 (G): H 7.465 7.465 7.632 -0.167 RESID 271 (G): N 109.997 109.997 107.955 2.042 RESID 271 (G): C 168.682 168.682 175.132 -6.450 RESID 271 (G): CA 43.366 43.366 44.361 -0.995 RESID 271 (G): H 8.552 8.552 7.547 1.005 RESID 272 (M): N 122.785 122.785 121.310 1.475 RESID 272 (M): HA 3.193 3.193 3.760 -0.567 RESID 272 (M): C 171.430 171.430 177.205 -5.775 RESID 272 (M): CA 60.454 60.454 59.092 1.362 RESID 272 (M): CB 33.272 33.272 32.342 0.930 RESID 272 (M): H 9.315 9.315 8.699 0.616 RESID 273 (E): N 117.923 117.923 119.428 -1.505 RESID 273 (E): HA 3.996 3.996 4.086 -0.090 RESID 273 (E): C 173.920 173.920 179.478 -5.558 RESID 273 (E): CA 60.317 60.317 59.401 0.916 RESID 273 (E): CB 28.529 28.529 29.065 -0.536 RESID 273 (E): H 8.965 8.965 8.562 0.403 RESID 274 (Q): N 120.947 120.947 118.993 1.954 RESID 274 (Q): HA 3.715 3.715 4.149 -0.434 RESID 274 (Q): C 172.048 172.048 178.342 -6.294 RESID 274 (Q): CA 58.606 58.606 58.593 0.013 RESID 274 (Q): CB 28.441 28.441 28.521 -0.080 RESID 274 (Q): H 8.502 8.502 7.973 0.529 RESID 275 (T): N 116.860 116.860 115.737 1.123 RESID 275 (T): HA 3.426 3.426 3.868 -0.442 RESID 275 (T): C 171.172 171.172 176.371 -5.199 RESID 275 (T): CA 67.372 67.372 66.601 0.771 RESID 275 (T): CB 66.884 66.884 67.771 -0.887 RESID 275 (T): H 7.837 7.837 8.093 -0.256 RESID 276 (T): N 118.811 118.811 117.524 1.287 RESID 276 (T): HA 4.239 4.239 4.460 -0.221 RESID 276 (T): C 172.362 172.362 176.317 -3.955 RESID 276 (T): CA 66.534 66.534 67.052 -0.518 RESID 276 (T): CB 68.755 68.755 68.800 -0.045 RESID 276 (T): H 8.300 8.300 8.079 0.221 RESID 277 (K): N 125.636 125.636 120.605 5.031 RESID 277 (K): HA 3.974 3.974 4.117 -0.143 RESID 277 (K): C 172.352 172.352 178.122 -5.770 RESID 277 (K): CA 60.096 60.096 58.841 1.255 RESID 277 (K): CB 32.613 32.613 32.422 0.190 RESID 277 (K): H 8.894 8.894 7.527 1.367 RESID 278 (D): N 115.675 115.675 117.696 -2.021 RESID 278 (D): HA 4.726 4.726 4.527 0.199 RESID 278 (D): C 169.060 169.060 176.563 -7.503 RESID 278 (D): CA 54.301 54.301 55.225 -0.924 RESID 278 (D): CB 40.229 40.229 41.461 -1.232 RESID 278 (D): H 8.205 8.205 7.976 0.229 RESID 279 (R): N 117.481 117.481 114.548 2.933 RESID 279 (R): HA 4.261 4.261 4.034 0.227 RESID 279 (R): C 171.937 171.937 175.900 -3.963 RESID 279 (R): CA 57.171 57.171 57.096 0.075 RESID 279 (R): CB 26.583 26.583 27.486 -0.903 RESID 279 (R): H 7.860 7.860 7.869 -0.009 RESID 280 (K): N 114.580 114.580 119.336 -4.756 RESID 280 (K): HA 4.763 4.763 4.189 0.574 RESID 280 (K): C 171.522 171.522 177.205 -5.683 RESID 280 (K): CA 55.736 55.736 57.229 -1.493 RESID 280 (K): CB 33.772 33.772 31.674 2.098 RESID 280 (K): H 8.639 8.639 7.489 1.150 RESID 281 (W): N 121.950 121.950 120.703 1.247 RESID 281 (W): HA 3.907 3.907 4.215 -0.308 RESID 281 (W): C 172.813 172.813 177.544 -4.731 RESID 281 (W): CA 62.138 62.138 60.438 1.700 RESID 281 (W): CB 27.205 27.205 28.950 -1.745 RESID 281 (W): H 8.054 8.054 8.159 -0.105 RESID 282 (A): N 121.291 121.291 121.059 0.232 RESID 282 (A): HA 4.254 4.254 4.016 0.238 RESID 282 (A): C 174.169 174.169 179.290 -5.121 RESID 282 (A): CA 55.165 55.165 54.887 0.278 RESID 282 (A): CB 17.947 17.947 18.345 -0.398 RESID 282 (A): H 8.646 8.646 7.920 0.726 RESID 283 (K): N 121.568 121.568 117.848 3.720 RESID 283 (K): HA 4.069 4.069 3.968 0.101 RESID 283 (K): C 173.588 173.588 178.714 -5.126 RESID 283 (K): CA 59.157 59.157 59.168 -0.011 RESID 283 (K): CB 32.282 32.282 32.054 0.228 RESID 283 (K): H 7.377 7.377 7.982 -0.605 RESID 284 (V): N 120.437 120.437 119.511 0.926 RESID 284 (V): HA 3.243 3.243 3.742 -0.499 RESID 284 (V): C 171.818 171.818 178.007 -6.189 RESID 284 (V): CA 67.104 67.104 66.317 0.787 RESID 284 (V): CB 31.233 31.233 31.489 -0.256 RESID 284 (V): H 7.910 7.910 7.824 0.086 RESID 285 (A): N 119.442 119.442 120.223 -0.781 RESID 285 (A): HA 4.025 4.025 3.716 0.309 RESID 285 (A): C 173.726 173.726 178.935 -5.209 RESID 285 (A): CA 55.736 55.736 54.978 0.758 RESID 285 (A): CB 18.458 18.458 18.308 0.150 RESID 285 (A): H 8.114 8.114 7.678 0.436 RESID 286 (N): N 117.215 117.215 115.214 2.001 RESID 286 (N): HA 4.578 4.578 4.484 0.094 RESID 286 (N): C 174.575 174.575 177.676 -3.101 RESID 286 (N): CA 56.729 56.729 55.333 1.397 RESID 286 (N): CB 39.401 39.401 38.471 0.930 RESID 286 (N): H 8.245 8.245 7.664 0.581 RESID 287 (R): N 121.814 121.814 120.187 1.627 RESID 287 (R): HA 4.066 4.066 4.113 -0.047 RESID 287 (R): C 172.528 172.528 177.796 -5.268 RESID 287 (R): CA 59.916 59.916 58.563 1.353 RESID 287 (R): CB 30.180 30.180 29.931 0.249 RESID 287 (R): H 8.750 8.750 7.689 1.061 RESID 288 (M): N 117.248 117.248 115.963 1.285 RESID 288 (M): HA 4.176 4.176 4.706 -0.530 RESID 288 (M): C 168.313 168.313 174.925 -6.612 RESID 288 (M): CA 56.453 56.453 54.453 2.001 RESID 288 (M): CB 33.441 33.441 32.364 1.077 RESID 288 (M): H 7.774 7.774 7.832 -0.058 RESID 289 (Q): N 110.683 110.683 113.265 -2.582 RESID 289 (Q): HA 3.892 3.892 3.993 -0.101 RESID 289 (Q): C 170.075 170.075 175.529 -5.454 RESID 289 (Q): CA 57.138 57.138 56.733 0.405 RESID 289 (Q): CB 25.218 25.218 25.936 -0.718 RESID 289 (Q): H 7.901 7.901 7.518 0.383 RESID 290 (Y): N 118.584 118.584 120.322 -1.738 RESID 290 (Y): HA 4.894 4.894 4.393 0.501 RESID 290 (Y): CA 56.910 56.910 57.971 -1.061 RESID 290 (Y): CB 37.918 37.918 38.035 -0.117 RESID 290 (Y): H 7.913 7.913 7.903 0.010 RESID 291 (P): HA 4.510 4.510 4.392 0.118 RESID 291 (P): C 171.615 171.615 176.007 -4.392 RESID 291 (P): CA 63.043 63.043 63.520 -0.477 RESID 291 (P): CB 32.131 32.131 32.085 0.046 RESID 292 (S): N 117.068 117.068 120.162 -3.094 RESID 292 (S): HA 4.740 4.740 4.304 0.436 RESID 292 (S): CA 58.109 58.109 59.127 -1.018 RESID 292 (S): CB 62.617 62.617 62.903 -0.286 RESID 292 (S): H 8.594 8.594 8.562 0.032 RESID 294 (K): HA 4.224 4.224 4.117 0.107 RESID 294 (K): C 172.565 172.565 178.710 -6.145 RESID 294 (K): CA 58.109 58.109 58.894 -0.784 RESID 294 (K): CB 32.392 32.392 32.342 0.050 RESID 295 (S): N 113.901 113.901 115.231 -1.330 RESID 295 (S): HA 3.892 3.892 4.195 -0.303 RESID 295 (S): C 175.027 175.027 176.630 -1.603 RESID 295 (S): CA 59.599 59.599 61.419 -1.820 RESID 295 (S): CB 62.579 62.579 62.614 -0.035 RESID 295 (S): H 8.223 8.223 7.746 0.477 RESID 296 (V): N 122.443 122.443 122.880 -0.437 RESID 296 (V): HA 3.760 3.760 3.840 -0.080 RESID 296 (V): C 172.288 172.288 178.365 -6.077 RESID 296 (V): CA 65.247 65.247 65.797 -0.550 RESID 296 (V): CB 31.564 31.564 31.392 0.172 RESID 296 (V): H 8.093 8.093 7.724 0.369 RESID 297 (G): N 109.331 109.331 106.853 2.478 RESID 297 (G): C 168.811 168.811 175.336 -6.525 RESID 297 (G): CA 48.286 48.286 47.194 1.092 RESID 297 (G): H 8.725 8.725 8.118 0.607 RESID 298 (A): N 121.568 121.568 123.722 -2.154 RESID 298 (A): HA 3.856 3.856 4.016 -0.160 RESID 298 (A): C 175.091 175.091 179.479 -4.388 RESID 298 (A): CA 54.687 54.687 54.572 0.115 RESID 298 (A): CB 18.016 18.016 18.207 -0.191 RESID 298 (A): H 7.739 7.739 8.062 -0.323 RESID 299 (T): N 118.554 118.554 116.454 2.100 RESID 299 (T): HA 3.750 3.750 3.808 -0.058 RESID 299 (T): C 169.743 169.743 175.830 -6.087 RESID 299 (T): CA 66.001 66.001 66.712 -0.711 RESID 299 (T): CB 68.374 68.374 68.384 -0.010 RESID 299 (T): H 7.697 7.697 7.551 0.146 RESID 300 (L): N 120.264 120.264 120.774 -0.510 RESID 300 (L): HA 3.900 3.900 4.014 -0.114 RESID 300 (L): C 171.854 171.854 178.824 -6.970 RESID 300 (L): CA 58.385 58.385 57.249 1.136 RESID 300 (L): CB 41.183 41.183 41.362 -0.179 RESID 300 (L): H 8.235 8.235 7.389 0.846 RESID 301 (K): N 120.637 120.637 119.452 1.185 RESID 301 (K): HA 1.850 1.850 2.322 -0.472 RESID 301 (K): C 171.753 171.753 178.296 -6.543 RESID 301 (K): CA 58.495 58.495 59.004 -0.509 RESID 301 (K): CB 32.464 32.464 31.536 0.928 RESID 301 (K): H 7.562 7.562 7.638 -0.076 RESID 302 (A): N 118.934 118.934 120.162 -1.228 RESID 302 (A): HA 4.040 4.040 3.895 0.145 RESID 302 (A): C 175.691 175.691 179.696 -4.005 RESID 302 (A): CA 54.687 54.687 54.741 -0.054 RESID 302 (A): CB 17.685 17.685 17.884 -0.199 RESID 302 (A): H 7.042 7.042 7.580 -0.538 RESID 303 (H): N 115.831 115.831 118.167 -2.336 RESID 303 (H): HA 4.748 4.748 4.023 0.725 RESID 303 (H): C 172.906 172.906 177.761 -4.855 RESID 303 (H): CA 58.716 58.716 59.221 -0.505 RESID 303 (H): CB 31.078 31.078 29.917 1.161 RESID 303 (H): H 7.970 7.970 7.464 0.506 RESID 304 (Y): N 122.513 122.513 118.279 4.234 RESID 304 (Y): HA 3.789 3.789 4.177 -0.388 RESID 304 (Y): C 174.372 174.372 178.378 -4.006 RESID 304 (Y): CA 63.020 63.020 61.798 1.222 RESID 304 (Y): CB 39.897 39.897 38.188 1.709 RESID 304 (Y): H 9.226 9.226 7.978 1.248 RESID 305 (E): N 119.209 119.209 119.829 -0.620 RESID 305 (E): HA 4.055 4.055 3.920 0.135 RESID 305 (E): C 172.435 172.435 179.017 -6.582 RESID 305 (E): CA 59.875 59.875 59.052 0.823 RESID 305 (E): CB 30.225 30.225 29.169 1.056 RESID 305 (E): H 8.955 8.955 8.166 0.789 RESID 306 (R): N 115.344 115.344 117.950 -2.606 RESID 306 (R): HA 4.353 4.353 4.234 0.119 RESID 306 (R): C 172.076 172.076 178.534 -6.458 RESID 306 (R): CA 58.661 58.661 58.840 -0.180 RESID 306 (R): CB 31.951 31.951 30.149 1.802 RESID 306 (R): H 7.963 7.963 7.850 0.113 RESID 307 (I): N 113.560 113.560 118.167 -4.607 RESID 307 (I): HA 4.272 4.272 4.142 0.130 RESID 307 (I): C 171.301 171.301 177.110 -5.809 RESID 307 (I): CA 64.037 64.037 63.967 0.070 RESID 307 (I): CB 40.427 40.427 38.474 1.953 RESID 307 (I): H 8.483 8.483 7.729 0.754 RESID 308 (L): N 116.991 116.991 118.506 -1.515 RESID 308 (L): HA 4.615 4.615 4.454 0.161 RESID 308 (L): C 173.053 173.053 179.033 -5.980 RESID 308 (L): CA 56.453 56.453 57.012 -0.559 RESID 308 (L): CB 43.376 43.376 42.644 0.732 RESID 308 (L): H 7.531 7.531 7.964 -0.433 RESID 309 (H): N 120.003 120.003 118.321 1.682 RESID 309 (H): HA 4.895 4.895 4.491 0.404 RESID 309 (H): CA 61.036 61.036 59.614 1.422 RESID 309 (H): CB 28.143 28.143 28.866 -0.723 RESID 309 (H): H 8.995 8.995 7.960 1.035 RESID 310 (P): HA 4.025 4.025 4.517 -0.492 RESID 310 (P): C 173.856 173.856 175.849 -1.993 RESID 310 (P): CA 59.146 59.146 63.646 -4.500 RESID 310 (P): CB 31.957 31.957 31.908 0.049 RESID 311 (F): N 119.891 119.891 119.338 0.553 RESID 311 (F): HA 2.744 2.744 4.629 -1.885 RESID 311 (F): C 171.117 171.117 175.711 -4.594 RESID 311 (F): CA 59.448 59.448 56.910 2.538 RESID 311 (F): CB 38.849 38.849 40.881 -2.032 RESID 311 (F): H 7.967 7.967 7.900 0.067 RESID 312 (E): N 122.354 122.354 121.583 0.771 RESID 312 (E): HA 3.739 3.739 4.237 -0.498 RESID 312 (E): C 173.588 173.588 178.127 -4.539 RESID 312 (E): CA 58.882 58.882 58.407 0.475 RESID 312 (E): CB 28.936 28.936 28.194 0.743 RESID 312 (E): H 8.248 8.248 8.211 0.037 RESID 313 (V): N 119.330 119.330 120.805 -1.475 RESID 313 (V): HA 3.575 3.575 3.592 -0.017 RESID 313 (V): C 173.007 173.007 177.644 -4.637 RESID 313 (V): CA 65.614 65.614 66.128 -0.514 RESID 313 (V): CB 31.895 31.895 31.503 0.392 RESID 313 (V): H 7.916 7.916 7.625 0.291 RESID 314 (Y): N 120.958 120.958 117.480 3.478 RESID 314 (Y): HA 4.179 4.179 4.073 0.106 RESID 314 (Y): C 172.122 172.122 176.908 -4.786 RESID 314 (Y): CA 60.744 60.744 60.260 0.484 RESID 314 (Y): CB 39.361 39.361 38.380 0.981 RESID 314 (Y): H 7.397 7.397 7.454 -0.057 RESID 315 (T): N 110.904 110.904 110.327 0.577 RESID 315 (T): HA 3.715 3.715 4.265 -0.550 RESID 315 (T): C 170.111 170.111 174.832 -4.721 RESID 315 (T): CA 63.885 63.885 62.753 1.132 RESID 315 (T): CB 69.201 69.201 70.308 -1.107 RESID 315 (T): H 7.851 7.851 7.512 0.339 RESID 316 (S): N 116.462 116.462 116.755 -0.293 RESID 316 (S): HA 4.261 4.261 4.654 -0.393 RESID 316 (S): C 169.678 169.678 175.331 -5.653 RESID 316 (S): CA 59.971 59.971 56.073 3.898 RESID 316 (S): CB 63.498 63.498 64.231 -0.733 RESID 316 (S): H 7.668 7.668 7.831 -0.163 RESID 317 (G): N 109.331 109.331 109.676 -0.345 RESID 317 (G): C 168.452 168.452 173.632 -5.180 RESID 317 (G): CA 45.471 45.471 44.914 0.557 RESID 317 (G): H 7.915 7.915 8.610 -0.695 RESID 318 (K): N 120.383 120.383 122.380 -1.997 RESID 318 (K): HA 4.313 4.313 4.536 -0.223 RESID 318 (K): C 170.333 170.333 174.893 -4.560 RESID 318 (K): CA 56.053 56.053 54.914 1.139 RESID 318 (K): CB 33.275 33.275 32.812 0.463 RESID 318 (K): H 7.667 7.667 7.650 0.017 RESID 319 (V): N 121.568 121.568 123.155 -1.587 RESID 319 (V): HA 4.077 4.077 4.323 -0.246 RESID 319 (V): C 169.632 169.632 174.030 -4.398 RESID 319 (V): CA 62.560 62.560 61.978 0.582 RESID 319 (V): CB 32.889 32.889 32.900 -0.011 RESID 319 (V): H 8.065 8.065 8.410 -0.345 N HA C CA CB H RESID 216 (V): 2.493 0.018 -5.028 0.980 2.946 0.411 RESID 217 (Q): -0.630 -0.156 -5.862 -0.637 -0.045 0.624 RESID 218 (R): 3.180 -0.239 -4.102 0.534 -0.664 0.210 RESID 219 (L): -1.896 -0.007 -3.672 0.146 -0.779 -0.157 RESID 220 (N): 0.847 0.164 -4.968 0.219 0.326 0.421 RESID 221 (E): -1.650 0.035 -5.145 0.086 -0.042 -0.259 RESID 222 (L): 3.118 -0.233 -3.481 1.438 -1.212 -0.299 RESID 223 (E): 3.195 -0.329 -3.123 2.428 -2.770 0.523 RESID 224 (A): -1.169 -0.332 -3.283 2.877 1.050 -0.499 RESID 225 (K): -3.674 -0.000 -4.498 0.595 -0.263 0.167 RESID 226 (T): 2.400 -0.270 -5.081 2.737 1.442 -0.295 RESID 227 (R): -2.720 -0.328 -4.822 0.957 -0.496 0.198 RESID 228 (V): -0.246 0.090 -3.697 1.603 0.578 -0.616 RESID 229 (K): 2.824 -0.535 -6.170 0.670 0.854 -0.657 RESID 230 (L): -0.813 -0.246 -3.820 2.099 1.228 0.246 RESID 231 (N): -1.668 0.267 -5.572 -0.624 0.393 0.927 RESID 232 (F): 4.422 -0.026 -7.358 0.664 1.524 0.862 RESID 233 (L): -0.622 0.243 -6.353 0.236 0.379 0.534 RESID 234 (D): -0.177 0.142 -5.523 0.084 0.558 0.565 RESID 235 (Q): -0.377 -0.022 -5.337 0.388 -0.197 0.193 RESID 236 (I): 1.416 -0.535 -4.861 1.749 -0.790 0.736 RESID 237 (A): 1.564 0.235 -3.692 0.789 0.156 0.036 RESID 238 (K): 0.686 -0.034 -4.765 -0.151 -0.048 0.586 RESID 239 (F): 0.139 -0.274 -6.218 0.086 -0.504 0.244 RESID 240 (W): 0.920 -0.269 -5.002 0.703 -0.399 -0.275 RESID 241 (E): 0.586 0.140 -2.634 0.216 0.273 0.416 RESID 242 (L): 3.630 -0.135 -5.463 1.108 -0.686 0.499 RESID 243 (Q): -2.952 0.028 -6.351 -1.344 -0.501 -0.289 RESID 244 (G): -1.284 ----- -5.936 0.320 ----- -0.173 RESID 245 (S): -1.169 0.118 -7.249 -1.715 0.255 0.124 RESID 246 (S): -3.939 -0.123 -5.644 -0.997 0.736 -0.126 RESID 247 (L): -2.279 0.076 -5.968 1.815 -0.440 0.843 RESID 248 (K): 11.751 0.518 -4.979 -2.618 1.987 -0.091 RESID 249 (I): 8.926 -0.329 ----- 1.856 1.289 0.688 RESID 250 (P): ----- -0.092 -7.488 -1.746 0.006 ----- RESID 251 (M): -0.189 -0.414 -5.433 -0.442 0.915 0.640 RESID 252 (V): -0.082 0.227 -6.384 -2.933 1.918 0.623 RESID 253 (E): 9.003 -0.392 -8.430 -1.206 -1.673 0.883 RESID 254 (R): -10.815 -0.326 -8.131 -0.411 -3.070 0.384 RESID 255 (K): 5.001 0.762 -6.069 -3.618 5.998 -0.507 RESID 256 (A): 3.113 0.051 -3.709 0.893 -1.214 0.987 RESID 257 (L): 0.888 -0.221 -6.662 0.827 1.281 0.053 RESID 258 (D): 1.239 -0.222 -6.571 -1.432 -2.236 0.595 RESID 259 (L): 3.076 -0.219 -5.358 -0.033 1.179 0.044 RESID 260 (Y): -1.736 -0.565 -6.911 -0.541 0.404 0.050 RESID 261 (T): 5.278 -0.207 -7.142 2.435 -1.160 -0.308 RESID 262 (L): -2.583 0.274 -6.201 1.162 0.432 0.060 RESID 263 (H): -2.052 0.008 -6.794 1.055 0.370 -0.332 RESID 264 (R): 0.407 -0.369 -4.745 -0.132 -0.477 0.919 RESID 265 (I): -0.630 -0.113 -5.735 -0.298 -0.222 0.756 RESID 266 (V): 1.352 -0.247 -4.089 0.384 -0.255 0.264 RESID 267 (Q): -0.527 -0.234 -7.474 0.266 -0.711 0.776 RESID 268 (E): 2.094 -0.157 -4.291 0.867 0.216 0.052 RESID 269 (E): -1.693 -0.217 -6.175 0.085 -0.637 -0.079 RESID 270 (G): -2.397 ----- -4.098 -0.020 ----- -0.167 RESID 271 (G): 2.042 ----- -6.450 -0.995 ----- 1.005 RESID 272 (M): 1.475 -0.567 -5.775 1.362 0.930 0.616 RESID 273 (E): -1.505 -0.090 -5.558 0.916 -0.536 0.403 RESID 274 (Q): 1.954 -0.434 -6.294 0.013 -0.080 0.529 RESID 275 (T): 1.123 -0.442 -5.199 0.771 -0.887 -0.256 RESID 276 (T): 1.287 -0.221 -3.955 -0.518 -0.045 0.221 RESID 277 (K): 5.031 -0.143 -5.770 1.255 0.190 1.367 RESID 278 (D): -2.021 0.199 -7.503 -0.924 -1.232 0.229 RESID 279 (R): 2.933 0.227 -3.963 0.075 -0.903 -0.009 RESID 280 (K): -4.756 0.574 -5.683 -1.493 2.098 1.150 RESID 281 (W): 1.247 -0.308 -4.731 1.700 -1.745 -0.105 RESID 282 (A): 0.232 0.238 -5.121 0.278 -0.398 0.726 RESID 283 (K): 3.720 0.101 -5.126 -0.011 0.228 -0.605 RESID 284 (V): 0.926 -0.499 -6.189 0.787 -0.256 0.086 RESID 285 (A): -0.781 0.309 -5.209 0.758 0.150 0.436 RESID 286 (N): 2.001 0.094 -3.101 1.397 0.930 0.581 RESID 287 (R): 1.627 -0.047 -5.268 1.353 0.249 1.061 RESID 288 (M): 1.285 -0.530 -6.612 2.001 1.077 -0.058 RESID 289 (Q): -2.582 -0.101 -5.454 0.405 -0.718 0.383 RESID 290 (Y): -1.738 0.501 ----- -1.061 -0.117 0.010 RESID 291 (P): ----- 0.118 -4.392 -0.477 0.046 ----- RESID 292 (S): -3.094 0.436 ----- -1.018 -0.286 0.032 RESID 294 (K): ----- 0.107 -6.145 -0.784 0.050 ----- RESID 295 (S): -1.330 -0.303 -1.603 -1.820 -0.035 0.477 RESID 296 (V): -0.437 -0.080 -6.077 -0.550 0.172 0.369 RESID 297 (G): 2.478 ----- -6.525 1.092 ----- 0.607 RESID 298 (A): -2.154 -0.160 -4.388 0.115 -0.191 -0.323 RESID 299 (T): 2.100 -0.058 -6.087 -0.711 -0.010 0.146 RESID 300 (L): -0.510 -0.114 -6.970 1.136 -0.179 0.846 RESID 301 (K): 1.185 -0.472 -6.543 -0.509 0.928 -0.076 RESID 302 (A): -1.228 0.145 -4.005 -0.054 -0.199 -0.538 RESID 303 (H): -2.336 0.725 -4.855 -0.505 1.161 0.506 RESID 304 (Y): 4.234 -0.388 -4.006 1.222 1.709 1.248 RESID 305 (E): -0.620 0.135 -6.582 0.823 1.056 0.789 RESID 306 (R): -2.606 0.119 -6.458 -0.180 1.802 0.113 RESID 307 (I): -4.607 0.130 -5.809 0.070 1.953 0.754 RESID 308 (L): -1.515 0.161 -5.980 -0.559 0.732 -0.433 RESID 309 (H): 1.682 0.404 ----- 1.422 -0.723 1.035 RESID 310 (P): ----- -0.492 -1.993 -4.500 0.049 ----- RESID 311 (F): 0.553 -1.885 -4.594 2.538 -2.032 0.067 RESID 312 (E): 0.771 -0.498 -4.539 0.475 0.743 0.037 RESID 313 (V): -1.475 -0.017 -4.637 -0.514 0.392 0.291 RESID 314 (Y): 3.478 0.106 -4.786 0.484 0.981 -0.057 RESID 315 (T): 0.577 -0.550 -4.721 1.132 -1.107 0.339 RESID 316 (S): -0.293 -0.393 -5.653 3.898 -0.733 -0.163 RESID 317 (G): -0.345 ----- -5.180 0.557 ----- -0.695 RESID 318 (K): -1.997 -0.223 -4.560 1.139 0.463 0.017 RESID 319 (V): -1.587 -0.246 -4.398 0.582 -0.011 -0.345 DATA CS_STAT_INFO N RMS: 2.992 ppm Count: 100 Average Difference: -0.374 +/- 2.983 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 109 Average Difference: 0.074 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 5.474 ppm Count: 100 Average Difference: 5.326 +/- 1.270 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 104 Average Difference: -0.264 +/- 1.303 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 99 Average Difference: -0.130 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 100 Average Difference: -0.248 +/- 0.471 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 119.667 1.978 RESID 215 (R): HA 4.317 4.317 4.240 0.077 RESID 215 (R): C 171.071 171.071 176.786 -5.715 RESID 215 (R): CA 56.297 56.297 57.747 -1.450 RESID 215 (R): CB 30.757 30.757 29.610 1.147 RESID 215 (R): H 8.454 8.454 8.532 -0.078 RESID 216 (V): N 122.062 122.062 117.120 4.942 RESID 216 (V): HA 4.077 4.077 4.364 -0.287 RESID 216 (V): C 170.453 170.453 174.672 -4.219 RESID 216 (V): CA 62.586 62.586 61.448 1.138 RESID 216 (V): CB 32.944 32.944 32.904 0.040 RESID 216 (V): H 8.260 8.260 7.570 0.690 RESID 217 (Q): N 124.542 124.542 123.062 1.480 RESID 217 (Q): HA 4.313 4.313 4.528 -0.215 RESID 217 (Q): C 170.333 170.333 175.749 -5.416 RESID 217 (Q): CA 55.957 55.957 55.216 0.741 RESID 217 (Q): CB 29.771 29.771 30.786 -1.015 RESID 217 (Q): H 8.472 8.472 8.329 0.143 RESID 218 (R): N 122.742 122.742 126.117 -3.375 RESID 218 (R): HA 4.320 4.320 4.372 -0.052 RESID 218 (R): C 170.932 170.932 176.484 -5.552 RESID 218 (R): CA 56.180 56.180 56.335 -0.155 RESID 218 (R): CB 30.737 30.737 30.322 0.415 RESID 218 (R): H 8.433 8.433 8.687 -0.254 RESID 219 (L): N 123.164 123.164 117.505 5.659 RESID 219 (L): HA 4.299 4.299 3.969 0.330 RESID 219 (L): C 171.956 171.956 177.067 -5.111 RESID 219 (L): CA 56.018 56.018 57.610 -1.592 RESID 219 (L): CB 42.167 42.167 40.587 1.580 RESID 219 (L): H 8.339 8.339 8.559 -0.220 RESID 220 (N): N 119.025 119.025 116.978 2.047 RESID 220 (N): HA 4.623 4.623 4.882 -0.259 RESID 220 (N): C 170.314 170.314 173.676 -3.362 RESID 220 (N): CA 53.804 53.804 52.613 1.191 RESID 220 (N): CB 38.545 38.545 40.786 -2.241 RESID 220 (N): H 8.541 8.541 7.906 0.635 RESID 221 (E): N 121.112 121.112 123.286 -2.174 RESID 221 (E): HA 4.176 4.176 4.309 -0.133 RESID 221 (E): C 171.882 171.882 176.086 -4.204 RESID 221 (E): CA 58.212 58.212 56.655 1.557 RESID 221 (E): CB 29.971 29.971 29.478 0.493 RESID 221 (E): H 8.380 8.380 8.341 0.039 RESID 222 (L): N 121.204 121.204 121.053 0.151 RESID 222 (L): HA 4.224 4.224 4.391 -0.167 RESID 222 (L): C 173.228 173.228 177.557 -4.329 RESID 222 (L): CA 56.860 56.860 55.615 1.245 RESID 222 (L): CB 42.070 42.070 42.327 -0.257 RESID 222 (L): H 8.114 8.114 7.933 0.181 RESID 223 (E): N 121.068 121.068 120.920 0.148 RESID 223 (E): HA 4.164 4.164 4.228 -0.064 RESID 223 (E): C 172.352 172.352 175.290 -2.938 RESID 223 (E): CA 58.261 58.261 56.737 1.524 RESID 223 (E): CB 29.909 29.909 29.325 0.584 RESID 223 (E): H 8.301 8.301 8.086 0.215 RESID 224 (A): N 123.492 123.492 126.844 -3.352 RESID 224 (A): HA 4.136 4.136 4.487 -0.351 RESID 224 (A): C 173.892 173.892 175.955 -2.063 RESID 224 (A): CA 54.749 54.749 52.570 2.179 RESID 224 (A): CB 18.823 18.823 21.007 -2.184 RESID 224 (A): H 8.276 8.276 8.246 0.030 RESID 225 (K): N 117.881 117.881 125.521 -7.640 RESID 225 (K): HA 4.151 4.151 4.434 -0.283 RESID 225 (K): C 172.906 172.906 176.154 -3.248 RESID 225 (K): CA 58.330 58.330 55.517 2.813 RESID 225 (K): CB 32.392 32.392 33.179 -0.787 RESID 225 (K): H 8.203 8.203 8.991 -0.788 RESID 226 (T): N 115.404 115.404 112.297 3.107 RESID 226 (T): HA 4.003 4.003 4.015 -0.012 RESID 226 (T): C 169.899 169.899 174.839 -4.940 RESID 226 (T): CA 65.118 65.118 62.925 2.193 RESID 226 (T): CB 69.153 69.153 68.852 0.301 RESID 226 (T): H 7.959 7.959 8.166 -0.207 RESID 227 (R): N 121.500 121.500 119.054 2.446 RESID 227 (R): HA 4.033 4.033 4.488 -0.455 RESID 227 (R): C 172.371 172.371 177.379 -5.008 RESID 227 (R): CA 58.826 58.826 56.802 2.024 RESID 227 (R): CB 29.964 29.964 30.510 -0.546 RESID 227 (R): H 8.145 8.145 8.298 -0.153 RESID 228 (V): N 118.424 118.424 120.408 -1.984 RESID 228 (V): HA 3.789 3.789 3.803 -0.014 RESID 228 (V): C 172.675 172.675 176.974 -4.299 RESID 228 (V): CA 65.835 65.835 64.195 1.640 RESID 228 (V): CB 31.967 31.967 31.667 0.300 RESID 228 (V): H 7.693 7.693 8.058 -0.365 RESID 229 (K): N 121.690 121.690 119.380 2.310 RESID 229 (K): HA 3.388 3.388 3.978 -0.590 RESID 229 (K): C 172.426 172.426 178.447 -6.021 RESID 229 (K): CA 59.579 59.579 58.781 0.798 RESID 229 (K): CB 32.353 32.353 31.781 0.572 RESID 229 (K): H 7.452 7.452 7.680 -0.228 RESID 230 (L): N 118.811 118.811 117.825 0.986 RESID 230 (L): HA 4.081 4.081 4.383 -0.302 RESID 230 (L): C 174.169 174.169 178.358 -4.189 RESID 230 (L): CA 57.723 57.723 54.895 2.828 RESID 230 (L): CB 41.559 41.559 40.550 1.009 RESID 230 (L): H 8.124 8.124 7.988 0.136 RESID 231 (N): N 118.210 118.210 120.040 -1.830 RESID 231 (N): HA 4.541 4.541 4.229 0.312 RESID 231 (N): C 171.633 171.633 176.555 -4.922 RESID 231 (N): CA 55.957 55.957 56.507 -0.550 RESID 231 (N): CB 38.407 38.407 38.066 0.342 RESID 231 (N): H 8.471 8.471 7.741 0.730 RESID 232 (F): N 121.787 121.787 117.795 3.992 RESID 232 (F): HA 4.276 4.276 4.154 0.122 RESID 232 (F): C 170.536 170.536 177.874 -7.338 RESID 232 (F): CA 61.899 61.899 61.497 0.402 RESID 232 (F): CB 39.803 39.803 38.396 1.407 RESID 232 (F): H 7.995 7.995 7.368 0.627 RESID 233 (L): N 118.634 118.634 120.268 -1.634 RESID 233 (L): HA 4.062 4.062 3.912 0.150 RESID 233 (L): C 172.260 172.260 178.390 -6.130 RESID 233 (L): CA 57.447 57.447 57.547 -0.100 RESID 233 (L): CB 41.709 41.709 41.364 0.345 RESID 233 (L): H 8.301 8.301 7.861 0.440 RESID 234 (D): N 119.355 119.355 119.360 -0.005 RESID 234 (D): HA 4.431 4.431 4.215 0.216 RESID 234 (D): C 173.053 173.053 178.452 -5.399 RESID 234 (D): CA 57.505 57.505 57.651 -0.146 RESID 234 (D): CB 41.507 41.507 40.984 0.523 RESID 234 (D): H 8.186 8.186 8.290 -0.104 RESID 235 (Q): N 118.273 118.273 118.619 -0.346 RESID 235 (Q): HA 4.029 4.029 3.994 0.035 RESID 235 (Q): C 173.210 173.210 178.488 -5.278 RESID 235 (Q): CA 59.066 59.066 59.117 -0.051 RESID 235 (Q): CB 28.658 28.658 28.916 -0.258 RESID 235 (Q): H 7.985 7.985 7.729 0.256 RESID 236 (I): N 119.891 119.891 119.020 0.871 RESID 236 (I): HA 3.302 3.302 3.621 -0.319 RESID 236 (I): C 171.836 171.836 177.219 -5.383 RESID 236 (I): CA 63.905 63.905 63.031 0.874 RESID 236 (I): CB 36.807 36.807 37.561 -0.754 RESID 236 (I): H 7.969 7.969 7.254 0.715 RESID 237 (A): N 124.290 124.290 122.871 1.419 RESID 237 (A): HA 4.187 4.187 4.059 0.128 RESID 237 (A): C 175.257 175.257 179.044 -3.787 RESID 237 (A): CA 55.957 55.957 55.237 0.720 RESID 237 (A): CB 18.126 18.126 18.144 -0.018 RESID 237 (A): H 8.202 8.202 8.147 0.055 RESID 238 (K): N 119.241 119.241 119.788 -0.547 RESID 238 (K): HA 4.042 4.042 4.046 -0.004 RESID 238 (K): C 173.846 173.846 178.787 -4.941 RESID 238 (K): CA 58.992 58.992 59.245 -0.253 RESID 238 (K): CB 32.298 32.298 32.449 -0.151 RESID 238 (K): H 8.264 8.264 7.872 0.392 RESID 239 (F): N 119.889 119.889 119.793 0.096 RESID 239 (F): HA 3.991 3.991 4.242 -0.251 RESID 239 (F): C 171.541 171.541 177.767 -6.226 RESID 239 (F): CA 61.034 61.034 61.071 -0.037 RESID 239 (F): CB 38.849 38.849 39.294 -0.445 RESID 239 (F): H 7.962 7.962 7.923 0.039 RESID 240 (W): N 119.408 119.408 119.284 0.124 RESID 240 (W): HA 4.010 4.010 4.301 -0.291 RESID 240 (W): C 173.219 173.219 177.907 -4.688 RESID 240 (W): CA 60.877 60.877 60.721 0.156 RESID 240 (W): CB 28.500 28.500 29.239 -0.739 RESID 240 (W): H 7.941 7.941 8.433 -0.492 RESID 241 (E): N 121.346 121.346 120.641 0.705 RESID 241 (E): HA 4.186 4.186 4.071 0.115 RESID 241 (E): C 175.645 175.645 177.988 -2.343 RESID 241 (E): CA 59.542 59.542 58.933 0.609 RESID 241 (E): CB 29.578 29.578 29.308 0.270 RESID 241 (E): H 8.270 8.270 7.784 0.486 RESID 242 (L): N 122.138 122.138 118.165 3.973 RESID 242 (L): HA 4.062 4.062 4.046 0.016 RESID 242 (L): C 173.182 173.182 178.472 -5.290 RESID 242 (L): CA 57.447 57.447 56.681 0.766 RESID 242 (L): CB 41.423 41.423 41.979 -0.556 RESID 242 (L): H 7.992 7.992 7.327 0.665 RESID 243 (Q): N 114.935 114.935 116.482 -1.547 RESID 243 (Q): HA 4.084 4.084 4.084 0.000 RESID 243 (Q): C 171.024 171.024 177.052 -6.028 RESID 243 (Q): CA 54.743 54.743 56.885 -2.142 RESID 243 (Q): CB 28.419 28.419 29.489 -1.070 RESID 243 (Q): H 7.284 7.284 7.715 -0.431 RESID 244 (G): N 106.984 106.984 103.808 3.176 RESID 244 (G): C 168.719 168.719 174.261 -5.542 RESID 244 (G): CA 45.416 45.416 45.543 -0.127 RESID 244 (G): H 7.880 7.880 8.252 -0.372 RESID 245 (S): N 115.512 115.512 115.046 0.466 RESID 245 (S): HA 4.748 4.748 4.039 0.709 RESID 245 (S): C 167.243 167.243 174.209 -6.966 RESID 245 (S): CA 55.630 55.630 59.383 -3.753 RESID 245 (S): CB 64.455 64.455 62.871 1.584 RESID 245 (S): H 7.967 7.967 8.702 -0.735 RESID 246 (S): N 115.591 115.591 116.556 -0.965 RESID 246 (S): HA 4.401 4.401 4.553 -0.152 RESID 246 (S): C 168.193 168.193 173.241 -5.048 RESID 246 (S): CA 58.054 58.054 58.221 -0.167 RESID 246 (S): CB 64.069 64.069 62.050 2.019 RESID 246 (S): H 8.366 8.366 8.458 -0.092 RESID 247 (L): N 125.274 125.274 120.872 4.402 RESID 247 (L): HA 3.959 3.959 4.349 -0.390 RESID 247 (L): C 169.743 169.743 176.303 -6.560 RESID 247 (L): CA 55.582 55.582 53.064 2.518 RESID 247 (L): CB 42.936 42.936 44.048 -1.112 RESID 247 (L): H 9.053 9.053 7.499 1.554 RESID 248 (K): N 129.804 129.804 119.114 10.690 RESID 248 (K): HA 4.468 4.468 3.980 0.488 RESID 248 (K): C 169.660 169.660 175.291 -5.631 RESID 248 (K): CA 54.318 54.318 57.426 -3.108 RESID 248 (K): CB 33.226 33.226 32.396 0.830 RESID 248 (K): H 8.121 8.121 8.489 -0.368 RESID 249 (I): N 126.783 126.783 118.779 8.004 RESID 249 (I): HA 3.991 3.991 4.530 -0.539 RESID 249 (I): CA 59.083 59.083 58.044 1.039 RESID 249 (I): CB 37.635 37.635 36.676 0.959 RESID 249 (I): H 8.674 8.674 7.702 0.972 RESID 250 (P): HA 4.372 4.372 4.497 -0.125 RESID 250 (P): C 168.996 168.996 177.059 -8.063 RESID 250 (P): CA 62.193 62.193 63.888 -1.695 RESID 250 (P): CB 32.576 32.576 32.431 0.145 RESID 251 (M): N 117.438 117.438 116.631 0.807 RESID 251 (M): HA 4.763 4.763 4.638 0.125 RESID 251 (M): C 171.144 171.144 177.022 -5.878 RESID 251 (M): CA 53.694 53.694 54.822 -1.128 RESID 251 (M): CB 33.330 33.330 31.985 1.345 RESID 251 (M): H 8.299 8.299 7.898 0.401 RESID 252 (V): N 124.530 124.530 122.311 2.219 RESID 252 (V): HA 4.195 4.195 4.256 -0.061 RESID 252 (V): C 169.724 169.724 176.523 -6.799 RESID 252 (V): CA 61.806 61.806 64.269 -2.463 RESID 252 (V): CB 34.563 34.563 33.302 1.261 RESID 252 (V): H 8.914 8.914 8.328 0.586 RESID 253 (E): N 126.297 126.297 117.968 8.329 RESID 253 (E): HA 3.767 3.767 4.006 -0.239 RESID 253 (E): C 169.872 169.872 176.212 -6.340 RESID 253 (E): CA 57.355 57.355 55.946 1.409 RESID 253 (E): CB 27.203 27.203 28.669 -1.466 RESID 253 (E): H 9.482 9.482 8.168 1.314 RESID 254 (R): N 107.598 107.598 115.118 -7.520 RESID 254 (R): HA 3.707 3.707 3.963 -0.256 RESID 254 (R): C 169.235 169.235 175.084 -5.849 RESID 254 (R): CA 58.105 58.105 57.328 0.777 RESID 254 (R): CB 27.337 27.337 28.275 -0.938 RESID 254 (R): H 8.651 8.651 8.287 0.364 RESID 255 (K): N 118.768 118.768 119.665 -0.897 RESID 255 (K): HA 4.674 4.674 4.329 0.345 RESID 255 (K): C 169.604 169.604 176.092 -6.488 RESID 255 (K): CA 54.743 54.743 55.409 -0.666 RESID 255 (K): CB 36.392 36.392 29.844 6.548 RESID 255 (K): H 7.718 7.718 8.130 -0.412 RESID 256 (A): N 126.745 126.745 124.243 2.502 RESID 256 (A): HA 4.321 4.321 4.041 0.280 RESID 256 (A): C 173.062 173.062 176.749 -3.687 RESID 256 (A): CA 53.341 53.341 52.455 0.886 RESID 256 (A): CB 18.347 18.347 18.771 -0.424 RESID 256 (A): H 8.762 8.762 7.870 0.892 RESID 257 (L): N 125.939 125.939 123.267 2.672 RESID 257 (L): HA 4.180 4.180 4.295 -0.115 RESID 257 (L): C 169.604 169.604 176.304 -6.700 RESID 257 (L): CA 55.245 55.245 54.596 0.649 RESID 257 (L): CB 43.351 43.351 41.367 1.984 RESID 257 (L): H 8.397 8.397 8.235 0.162 RESID 258 (D): N 126.703 126.703 125.374 1.329 RESID 258 (D): HA 4.755 4.755 4.880 -0.125 RESID 258 (D): C 169.936 169.936 176.227 -6.291 RESID 258 (D): CA 52.370 52.370 53.156 -0.786 RESID 258 (D): CB 39.456 39.456 42.603 -3.147 RESID 258 (D): H 8.766 8.766 8.188 0.578 RESID 259 (L): N 125.336 125.336 127.215 -1.879 RESID 259 (L): HA 3.981 3.981 4.219 -0.238 RESID 259 (L): C 172.352 172.352 177.278 -4.926 RESID 259 (L): CA 57.778 57.778 57.444 0.334 RESID 259 (L): CB 43.209 43.209 42.091 1.118 RESID 259 (L): H 8.116 8.116 8.622 -0.506 RESID 260 (Y): N 117.813 117.813 119.450 -1.637 RESID 260 (Y): HA 3.682 3.682 4.225 -0.543 RESID 260 (Y): C 171.089 171.089 178.228 -7.139 RESID 260 (Y): CA 61.747 61.747 60.988 0.759 RESID 260 (Y): CB 38.406 38.406 38.072 0.334 RESID 260 (Y): H 8.477 8.477 8.139 0.338 RESID 261 (T): N 118.866 118.866 115.551 3.315 RESID 261 (T): HA 3.827 3.827 3.677 0.150 RESID 261 (T): C 169.604 169.604 176.377 -6.773 RESID 261 (T): CA 67.637 67.637 65.571 2.066 RESID 261 (T): CB 67.215 67.215 68.572 -1.357 RESID 261 (T): H 7.916 7.916 8.170 -0.254 RESID 262 (L): N 120.913 120.913 122.303 -1.390 RESID 262 (L): HA 4.379 4.379 3.861 0.518 RESID 262 (L): C 171.467 171.467 178.272 -6.805 RESID 262 (L): CA 58.716 58.716 58.353 0.363 RESID 262 (L): CB 42.050 42.050 41.948 0.102 RESID 262 (L): H 8.140 8.140 7.699 0.441 RESID 263 (H): N 116.373 116.373 118.008 -1.635 RESID 263 (H): HA 4.489 4.489 4.195 0.294 RESID 263 (H): C 171.098 171.098 177.479 -6.381 RESID 263 (H): CA 60.910 60.910 60.347 0.563 RESID 263 (H): CB 30.350 30.350 29.781 0.569 RESID 263 (H): H 8.079 8.079 8.246 -0.167 RESID 264 (R): N 119.190 119.190 118.403 0.787 RESID 264 (R): HA 3.564 3.564 3.899 -0.335 RESID 264 (R): C 173.763 173.763 178.241 -4.478 RESID 264 (R): CA 59.263 59.263 59.098 0.165 RESID 264 (R): CB 29.798 29.798 29.590 0.208 RESID 264 (R): H 8.242 8.242 7.898 0.344 RESID 265 (I): N 119.519 119.519 121.165 -1.646 RESID 265 (I): HA 3.510 3.510 3.532 -0.022 RESID 265 (I): C 172.260 172.260 177.979 -5.719 RESID 265 (I): CA 64.922 64.922 65.281 -0.359 RESID 265 (I): CB 37.464 37.464 37.566 -0.101 RESID 265 (I): H 8.680 8.680 8.140 0.540 RESID 266 (V): N 119.176 119.176 117.613 1.563 RESID 266 (V): HA 3.055 3.055 3.359 -0.304 RESID 266 (V): C 173.616 173.616 178.266 -4.650 RESID 266 (V): CA 66.994 66.994 65.227 1.767 RESID 266 (V): CB 30.737 30.737 30.192 0.545 RESID 266 (V): H 8.173 8.173 7.404 0.769 RESID 267 (Q): N 118.481 118.481 119.723 -1.242 RESID 267 (Q): HA 3.680 3.680 3.937 -0.257 RESID 267 (Q): C 171.080 171.080 178.812 -7.732 RESID 267 (Q): CA 59.044 59.044 58.914 0.130 RESID 267 (Q): CB 27.370 27.370 28.060 -0.690 RESID 267 (Q): H 8.205 8.205 7.534 0.671 RESID 268 (E): N 122.392 122.392 118.764 3.628 RESID 268 (E): HA 3.915 3.915 4.040 -0.125 RESID 268 (E): C 173.145 173.145 178.485 -5.340 RESID 268 (E): CA 59.541 59.541 58.499 1.042 RESID 268 (E): CB 29.541 29.541 29.212 0.329 RESID 268 (E): H 8.096 8.096 8.039 0.057 RESID 269 (E): N 116.107 116.107 116.728 -0.621 RESID 269 (E): HA 4.172 4.172 4.251 -0.079 RESID 269 (E): C 170.075 170.075 176.824 -6.749 RESID 269 (E): CA 55.508 55.508 56.112 -0.604 RESID 269 (E): CB 28.751 28.751 30.039 -1.288 RESID 269 (E): H 7.553 7.553 7.392 0.161 RESID 270 (G): N 104.662 104.662 106.162 -1.500 RESID 270 (G): C 169.549 169.549 174.014 -4.465 RESID 270 (G): CA 44.657 44.657 44.584 0.073 RESID 270 (G): H 7.465 7.465 7.862 -0.397 RESID 271 (G): N 109.997 109.997 106.792 3.205 RESID 271 (G): C 168.682 168.682 173.850 -5.168 RESID 271 (G): CA 43.366 43.366 44.380 -1.014 RESID 271 (G): H 8.552 8.552 7.688 0.864 RESID 272 (M): N 122.785 122.785 120.371 2.414 RESID 272 (M): HA 3.193 3.193 4.155 -0.962 RESID 272 (M): C 171.430 171.430 177.538 -6.108 RESID 272 (M): CA 60.454 60.454 58.673 1.780 RESID 272 (M): CB 33.272 33.272 32.140 1.132 RESID 272 (M): H 9.315 9.315 8.622 0.693 RESID 273 (E): N 117.923 117.923 115.971 1.952 RESID 273 (E): HA 3.996 3.996 4.118 -0.122 RESID 273 (E): C 173.920 173.920 179.456 -5.536 RESID 273 (E): CA 60.317 60.317 59.710 0.607 RESID 273 (E): CB 28.529 28.529 29.230 -0.701 RESID 273 (E): H 8.965 8.965 8.694 0.271 RESID 274 (Q): N 120.947 120.947 119.781 1.166 RESID 274 (Q): HA 3.715 3.715 4.187 -0.472 RESID 274 (Q): C 172.048 172.048 178.115 -6.067 RESID 274 (Q): CA 58.606 58.606 58.555 0.051 RESID 274 (Q): CB 28.441 28.441 27.930 0.511 RESID 274 (Q): H 8.502 8.502 8.203 0.299 RESID 275 (T): N 116.860 116.860 116.884 -0.024 RESID 275 (T): HA 3.426 3.426 3.906 -0.480 RESID 275 (T): C 171.172 171.172 176.558 -5.386 RESID 275 (T): CA 67.372 67.372 66.756 0.616 RESID 275 (T): CB 66.884 66.884 67.911 -1.027 RESID 275 (T): H 7.837 7.837 8.112 -0.275 RESID 276 (T): N 118.811 118.811 117.258 1.553 RESID 276 (T): HA 4.239 4.239 4.536 -0.297 RESID 276 (T): C 172.362 172.362 175.798 -3.436 RESID 276 (T): CA 66.534 66.534 66.478 0.056 RESID 276 (T): CB 68.755 68.755 68.986 -0.231 RESID 276 (T): H 8.300 8.300 8.230 0.070 RESID 277 (K): N 125.636 125.636 120.275 5.361 RESID 277 (K): HA 3.974 3.974 4.159 -0.185 RESID 277 (K): C 172.352 172.352 177.971 -5.619 RESID 277 (K): CA 60.096 60.096 58.589 1.507 RESID 277 (K): CB 32.613 32.613 32.642 -0.030 RESID 277 (K): H 8.894 8.894 7.595 1.299 RESID 278 (D): N 115.675 115.675 116.431 -0.756 RESID 278 (D): HA 4.726 4.726 4.678 0.048 RESID 278 (D): C 169.060 169.060 175.838 -6.778 RESID 278 (D): CA 54.301 54.301 54.849 -0.548 RESID 278 (D): CB 40.229 40.229 41.290 -1.061 RESID 278 (D): H 8.205 8.205 7.974 0.231 RESID 279 (R): N 117.481 117.481 117.578 -0.097 RESID 279 (R): HA 4.261 4.261 4.131 0.130 RESID 279 (R): C 171.937 171.937 175.957 -4.020 RESID 279 (R): CA 57.171 57.171 57.399 -0.228 RESID 279 (R): CB 26.583 26.583 28.489 -1.906 RESID 279 (R): H 7.860 7.860 7.876 -0.016 RESID 280 (K): N 114.580 114.580 117.884 -3.304 RESID 280 (K): HA 4.763 4.763 4.307 0.456 RESID 280 (K): C 171.522 171.522 177.388 -5.866 RESID 280 (K): CA 55.736 55.736 56.952 -1.216 RESID 280 (K): CB 33.772 33.772 31.558 2.214 RESID 280 (K): H 8.639 8.639 7.879 0.760 RESID 281 (W): N 121.950 121.950 119.765 2.185 RESID 281 (W): HA 3.907 3.907 4.345 -0.438 RESID 281 (W): C 172.813 172.813 177.574 -4.761 RESID 281 (W): CA 62.138 62.138 59.858 2.280 RESID 281 (W): CB 27.205 27.205 28.559 -1.354 RESID 281 (W): H 8.054 8.054 8.386 -0.332 RESID 282 (A): N 121.291 121.291 122.576 -1.285 RESID 282 (A): HA 4.254 4.254 4.061 0.194 RESID 282 (A): C 174.169 174.169 179.121 -4.952 RESID 282 (A): CA 55.165 55.165 54.685 0.480 RESID 282 (A): CB 17.947 17.947 18.278 -0.331 RESID 282 (A): H 8.646 8.646 8.298 0.348 RESID 283 (K): N 121.568 121.568 119.003 2.565 RESID 283 (K): HA 4.069 4.069 3.950 0.119 RESID 283 (K): C 173.588 173.588 178.970 -5.382 RESID 283 (K): CA 59.157 59.157 59.135 0.023 RESID 283 (K): CB 32.282 32.282 32.190 0.092 RESID 283 (K): H 7.377 7.377 7.599 -0.222 RESID 284 (V): N 120.437 120.437 119.218 1.219 RESID 284 (V): HA 3.243 3.243 3.461 -0.218 RESID 284 (V): C 171.818 171.818 177.764 -5.946 RESID 284 (V): CA 67.104 67.104 66.494 0.610 RESID 284 (V): CB 31.233 31.233 31.228 0.005 RESID 284 (V): H 7.910 7.910 7.258 0.652 RESID 285 (A): N 119.442 119.442 121.490 -2.048 RESID 285 (A): HA 4.025 4.025 3.452 0.573 RESID 285 (A): C 173.726 173.726 179.343 -5.617 RESID 285 (A): CA 55.736 55.736 55.211 0.525 RESID 285 (A): CB 18.458 18.458 18.320 0.139 RESID 285 (A): H 8.114 8.114 7.512 0.602 RESID 286 (N): N 117.215 117.215 116.211 1.004 RESID 286 (N): HA 4.578 4.578 4.428 0.150 RESID 286 (N): C 174.575 174.575 177.856 -3.281 RESID 286 (N): CA 56.729 56.729 55.880 0.849 RESID 286 (N): CB 39.401 39.401 38.434 0.967 RESID 286 (N): H 8.245 8.245 7.992 0.253 RESID 287 (R): N 121.814 121.814 120.671 1.143 RESID 287 (R): HA 4.066 4.066 4.096 -0.030 RESID 287 (R): C 172.528 172.528 177.645 -5.117 RESID 287 (R): CA 59.916 59.916 58.250 1.666 RESID 287 (R): CB 30.180 30.180 30.050 0.130 RESID 287 (R): H 8.750 8.750 7.909 0.841 RESID 288 (M): N 117.248 117.248 115.694 1.554 RESID 288 (M): HA 4.176 4.176 4.474 -0.298 RESID 288 (M): C 168.313 168.313 175.120 -6.807 RESID 288 (M): CA 56.453 56.453 55.485 0.968 RESID 288 (M): CB 33.441 33.441 32.774 0.667 RESID 288 (M): H 7.774 7.774 7.588 0.186 RESID 289 (Q): N 110.683 110.683 114.083 -3.400 RESID 289 (Q): HA 3.892 3.892 3.989 -0.097 RESID 289 (Q): C 170.075 170.075 175.593 -5.518 RESID 289 (Q): CA 57.138 57.138 56.433 0.705 RESID 289 (Q): CB 25.218 25.218 26.014 -0.795 RESID 289 (Q): H 7.901 7.901 7.420 0.481 RESID 290 (Y): N 118.584 118.584 119.988 -1.404 RESID 290 (Y): HA 4.894 4.894 4.422 0.472 RESID 290 (Y): CA 56.910 56.910 56.286 0.624 RESID 290 (Y): CB 37.918 37.918 37.809 0.109 RESID 290 (Y): H 7.913 7.913 7.938 -0.025 RESID 291 (P): HA 4.510 4.510 4.399 0.111 RESID 291 (P): C 171.615 171.615 175.862 -4.247 RESID 291 (P): CA 63.043 63.043 63.396 -0.353 RESID 291 (P): CB 32.131 32.131 30.858 1.273 RESID 292 (S): N 117.068 117.068 120.188 -3.120 RESID 292 (S): HA 4.740 4.740 4.336 0.404 RESID 292 (S): CA 58.109 58.109 59.398 -1.289 RESID 292 (S): CB 62.617 62.617 62.986 -0.369 RESID 292 (S): H 8.594 8.594 8.229 0.365 RESID 294 (K): HA 4.224 4.224 4.047 0.177 RESID 294 (K): C 172.565 172.565 178.842 -6.277 RESID 294 (K): CA 58.109 58.109 58.929 -0.820 RESID 294 (K): CB 32.392 32.392 32.066 0.327 RESID 295 (S): N 113.901 113.901 115.822 -1.921 RESID 295 (S): HA 3.892 3.892 4.180 -0.288 RESID 295 (S): C 175.027 175.027 176.131 -1.104 RESID 295 (S): CA 59.599 59.599 61.427 -1.828 RESID 295 (S): CB 62.579 62.579 62.968 -0.389 RESID 295 (S): H 8.223 8.223 8.194 0.029 RESID 296 (V): N 122.443 122.443 121.008 1.435 RESID 296 (V): HA 3.760 3.760 3.858 -0.098 RESID 296 (V): C 172.288 172.288 177.586 -5.298 RESID 296 (V): CA 65.247 65.247 65.050 0.197 RESID 296 (V): CB 31.564 31.564 31.721 -0.158 RESID 296 (V): H 8.093 8.093 7.558 0.535 RESID 297 (G): N 109.331 109.331 107.003 2.328 RESID 297 (G): C 168.811 168.811 175.107 -6.296 RESID 297 (G): CA 48.286 48.286 46.545 1.741 RESID 297 (G): H 8.725 8.725 7.677 1.048 RESID 298 (A): N 121.568 121.568 124.521 -2.953 RESID 298 (A): HA 3.856 3.856 4.171 -0.315 RESID 298 (A): C 175.091 175.091 179.554 -4.463 RESID 298 (A): CA 54.687 54.687 54.804 -0.117 RESID 298 (A): CB 18.016 18.016 18.524 -0.508 RESID 298 (A): H 7.739 7.739 8.142 -0.403 RESID 299 (T): N 118.554 118.554 115.774 2.780 RESID 299 (T): HA 3.750 3.750 4.059 -0.309 RESID 299 (T): C 169.743 169.743 176.089 -6.346 RESID 299 (T): CA 66.001 66.001 66.880 -0.879 RESID 299 (T): CB 68.374 68.374 68.451 -0.077 RESID 299 (T): H 7.697 7.697 7.978 -0.281 RESID 300 (L): N 120.264 120.264 122.593 -2.329 RESID 300 (L): HA 3.900 3.900 3.752 0.148 RESID 300 (L): C 171.854 171.854 178.371 -6.517 RESID 300 (L): CA 58.385 58.385 57.716 0.669 RESID 300 (L): CB 41.183 41.183 41.335 -0.152 RESID 300 (L): H 8.235 8.235 7.419 0.816 RESID 301 (K): N 120.637 120.637 119.146 1.491 RESID 301 (K): HA 1.850 1.850 2.264 -0.414 RESID 301 (K): C 171.753 171.753 178.246 -6.493 RESID 301 (K): CA 58.495 58.495 58.972 -0.477 RESID 301 (K): CB 32.464 32.464 31.589 0.875 RESID 301 (K): H 7.562 7.562 7.526 0.036 RESID 302 (A): N 118.934 118.934 120.498 -1.564 RESID 302 (A): HA 4.040 4.040 3.932 0.108 RESID 302 (A): C 175.691 175.691 179.908 -4.217 RESID 302 (A): CA 54.687 54.687 54.855 -0.168 RESID 302 (A): CB 17.685 17.685 17.955 -0.270 RESID 302 (A): H 7.042 7.042 7.497 -0.455 RESID 303 (H): N 115.831 115.831 118.017 -2.186 RESID 303 (H): HA 4.748 4.748 4.040 0.708 RESID 303 (H): C 172.906 172.906 177.930 -5.024 RESID 303 (H): CA 58.716 58.716 59.150 -0.434 RESID 303 (H): CB 31.078 31.078 29.957 1.121 RESID 303 (H): H 7.970 7.970 7.948 0.022 RESID 304 (Y): N 122.513 122.513 118.001 4.512 RESID 304 (Y): HA 3.789 3.789 4.240 -0.451 RESID 304 (Y): C 174.372 174.372 178.657 -4.285 RESID 304 (Y): CA 63.020 63.020 61.527 1.493 RESID 304 (Y): CB 39.897 39.897 38.162 1.735 RESID 304 (Y): H 9.226 9.226 8.222 1.004 RESID 305 (E): N 119.209 119.209 118.840 0.369 RESID 305 (E): HA 4.055 4.055 4.069 -0.014 RESID 305 (E): C 172.435 172.435 177.605 -5.170 RESID 305 (E): CA 59.875 59.875 58.122 1.753 RESID 305 (E): CB 30.225 30.225 29.307 0.918 RESID 305 (E): H 8.955 8.955 8.315 0.640 RESID 306 (R): N 115.344 115.344 116.387 -1.043 RESID 306 (R): HA 4.353 4.353 4.388 -0.035 RESID 306 (R): C 172.076 172.076 178.280 -6.204 RESID 306 (R): CA 58.661 58.661 58.176 0.485 RESID 306 (R): CB 31.951 31.951 30.701 1.250 RESID 306 (R): H 7.963 7.963 7.676 0.287 RESID 307 (I): N 113.560 113.560 118.870 -5.310 RESID 307 (I): HA 4.272 4.272 4.245 0.027 RESID 307 (I): C 171.301 171.301 176.702 -5.401 RESID 307 (I): CA 64.037 64.037 64.196 -0.159 RESID 307 (I): CB 40.427 40.427 39.038 1.389 RESID 307 (I): H 8.483 8.483 7.983 0.500 RESID 308 (L): N 116.991 116.991 121.353 -4.362 RESID 308 (L): HA 4.615 4.615 4.425 0.190 RESID 308 (L): C 173.053 173.053 178.293 -5.240 RESID 308 (L): CA 56.453 56.453 57.179 -0.726 RESID 308 (L): CB 43.376 43.376 41.759 1.617 RESID 308 (L): H 7.531 7.531 8.163 -0.632 RESID 309 (H): N 120.003 120.003 118.405 1.598 RESID 309 (H): HA 4.895 4.895 4.833 0.062 RESID 309 (H): CA 61.036 61.036 59.311 1.725 RESID 309 (H): CB 28.143 28.143 28.667 -0.524 RESID 309 (H): H 8.995 8.995 8.186 0.809 RESID 310 (P): HA 4.025 4.025 4.450 -0.425 RESID 310 (P): C 173.856 173.856 177.299 -3.443 RESID 310 (P): CA 59.146 59.146 64.472 -5.326 RESID 310 (P): CB 31.957 31.957 31.857 0.100 RESID 311 (F): N 119.891 119.891 118.096 1.795 RESID 311 (F): HA 2.744 2.744 4.241 -1.497 RESID 311 (F): C 171.117 171.117 175.500 -4.383 RESID 311 (F): CA 59.448 59.448 57.369 2.079 RESID 311 (F): CB 38.849 38.849 40.031 -1.181 RESID 311 (F): H 7.967 7.967 7.997 -0.030 RESID 312 (E): N 122.354 122.354 120.308 2.046 RESID 312 (E): HA 3.739 3.739 4.256 -0.517 RESID 312 (E): C 173.588 173.588 177.767 -4.179 RESID 312 (E): CA 58.882 58.882 58.456 0.426 RESID 312 (E): CB 28.936 28.936 28.750 0.186 RESID 312 (E): H 8.248 8.248 8.378 -0.130 RESID 313 (V): N 119.330 119.330 119.739 -0.409 RESID 313 (V): HA 3.575 3.575 3.724 -0.149 RESID 313 (V): C 173.007 173.007 176.983 -3.976 RESID 313 (V): CA 65.614 65.614 65.209 0.405 RESID 313 (V): CB 31.895 31.895 31.539 0.356 RESID 313 (V): H 7.916 7.916 7.588 0.328 RESID 314 (Y): N 120.958 120.958 119.617 1.341 RESID 314 (Y): HA 4.179 4.179 4.074 0.105 RESID 314 (Y): C 172.122 172.122 176.864 -4.742 RESID 314 (Y): CA 60.744 60.744 60.995 -0.251 RESID 314 (Y): CB 39.361 39.361 38.537 0.824 RESID 314 (Y): H 7.397 7.397 7.402 -0.005 RESID 315 (T): N 110.904 110.904 111.681 -0.777 RESID 315 (T): HA 3.715 3.715 3.795 -0.080 RESID 315 (T): C 170.111 170.111 175.694 -5.583 RESID 315 (T): CA 63.885 63.885 64.519 -0.634 RESID 315 (T): CB 69.201 69.201 69.057 0.144 RESID 315 (T): H 7.851 7.851 7.509 0.342 RESID 316 (S): N 116.462 116.462 118.227 -1.765 RESID 316 (S): HA 4.261 4.261 4.475 -0.214 RESID 316 (S): C 169.678 169.678 175.085 -5.407 RESID 316 (S): CA 59.971 59.971 57.679 2.292 RESID 316 (S): CB 63.498 63.498 63.334 0.164 RESID 316 (S): H 7.668 7.668 7.876 -0.208 RESID 317 (G): N 109.331 109.331 114.147 -4.816 RESID 317 (G): C 168.452 168.452 173.135 -4.683 RESID 317 (G): CA 45.471 45.471 44.622 0.849 RESID 317 (G): H 7.915 7.915 8.823 -0.908 RESID 318 (K): N 120.383 120.383 122.546 -2.163 RESID 318 (K): HA 4.313 4.313 4.537 -0.224 RESID 318 (K): C 170.333 170.333 175.783 -5.450 RESID 318 (K): CA 56.053 56.053 55.173 0.880 RESID 318 (K): CB 33.275 33.275 34.118 -0.843 RESID 318 (K): H 7.667 7.667 7.695 -0.028 RESID 319 (V): N 121.568 121.568 125.571 -4.003 RESID 319 (V): HA 4.077 4.077 4.045 0.032 RESID 319 (V): C 169.632 169.632 176.695 -7.063 RESID 319 (V): CA 62.560 62.560 62.632 -0.071 RESID 319 (V): CB 32.889 32.889 31.271 1.618 RESID 319 (V): H 8.065 8.065 8.485 -0.420 N HA C CA CB H RESID 216 (V): 4.942 -0.287 -4.219 1.138 0.040 0.690 RESID 217 (Q): 1.480 -0.215 -5.416 0.741 -1.015 0.143 RESID 218 (R): -3.375 -0.052 -5.552 -0.155 0.415 -0.254 RESID 219 (L): 5.659 0.330 -5.111 -1.592 1.580 -0.220 RESID 220 (N): 2.047 -0.259 -3.362 1.191 -2.241 0.635 RESID 221 (E): -2.174 -0.133 -4.204 1.557 0.493 0.039 RESID 222 (L): 0.151 -0.167 -4.329 1.245 -0.257 0.181 RESID 223 (E): 0.148 -0.064 -2.938 1.524 0.584 0.215 RESID 224 (A): -3.352 -0.351 -2.063 2.179 -2.184 0.030 RESID 225 (K): -7.640 -0.283 -3.248 2.813 -0.787 -0.788 RESID 226 (T): 3.107 -0.012 -4.940 2.193 0.301 -0.207 RESID 227 (R): 2.446 -0.455 -5.008 2.024 -0.546 -0.153 RESID 228 (V): -1.984 -0.014 -4.299 1.640 0.300 -0.365 RESID 229 (K): 2.310 -0.590 -6.021 0.798 0.572 -0.228 RESID 230 (L): 0.986 -0.302 -4.189 2.828 1.009 0.136 RESID 231 (N): -1.830 0.312 -4.922 -0.550 0.342 0.730 RESID 232 (F): 3.992 0.122 -7.338 0.402 1.407 0.627 RESID 233 (L): -1.634 0.150 -6.130 -0.100 0.345 0.440 RESID 234 (D): -0.005 0.216 -5.399 -0.146 0.523 -0.104 RESID 235 (Q): -0.346 0.035 -5.278 -0.051 -0.258 0.256 RESID 236 (I): 0.871 -0.319 -5.383 0.874 -0.754 0.715 RESID 237 (A): 1.419 0.128 -3.787 0.720 -0.018 0.055 RESID 238 (K): -0.547 -0.004 -4.941 -0.253 -0.151 0.392 RESID 239 (F): 0.096 -0.251 -6.226 -0.037 -0.445 0.039 RESID 240 (W): 0.124 -0.291 -4.688 0.156 -0.739 -0.492 RESID 241 (E): 0.705 0.115 -2.343 0.609 0.270 0.486 RESID 242 (L): 3.973 0.016 -5.290 0.766 -0.556 0.665 RESID 243 (Q): -1.547 0.000 -6.028 -2.142 -1.070 -0.431 RESID 244 (G): 3.176 ----- -5.542 -0.127 ----- -0.372 RESID 245 (S): 0.466 0.709 -6.966 -3.753 1.584 -0.735 RESID 246 (S): -0.965 -0.152 -5.048 -0.167 2.019 -0.092 RESID 247 (L): 4.402 -0.390 -6.560 2.518 -1.112 1.554 RESID 248 (K): 10.690 0.488 -5.631 -3.108 0.830 -0.368 RESID 249 (I): 8.004 -0.539 ----- 1.039 0.959 0.972 RESID 250 (P): ----- -0.125 -8.063 -1.695 0.145 ----- RESID 251 (M): 0.807 0.125 -5.878 -1.128 1.345 0.401 RESID 252 (V): 2.219 -0.061 -6.799 -2.463 1.261 0.586 RESID 253 (E): 8.329 -0.239 -6.340 1.409 -1.466 1.314 RESID 254 (R): -7.520 -0.256 -5.849 0.777 -0.938 0.364 RESID 255 (K): -0.897 0.345 -6.488 -0.666 6.548 -0.412 RESID 256 (A): 2.502 0.280 -3.687 0.886 -0.424 0.892 RESID 257 (L): 2.672 -0.115 -6.700 0.649 1.984 0.162 RESID 258 (D): 1.329 -0.125 -6.291 -0.786 -3.147 0.578 RESID 259 (L): -1.879 -0.238 -4.926 0.334 1.118 -0.506 RESID 260 (Y): -1.637 -0.543 -7.139 0.759 0.334 0.338 RESID 261 (T): 3.315 0.150 -6.773 2.066 -1.357 -0.254 RESID 262 (L): -1.390 0.518 -6.805 0.363 0.102 0.441 RESID 263 (H): -1.635 0.294 -6.381 0.563 0.569 -0.167 RESID 264 (R): 0.787 -0.335 -4.478 0.165 0.208 0.344 RESID 265 (I): -1.646 -0.022 -5.719 -0.359 -0.101 0.540 RESID 266 (V): 1.563 -0.304 -4.650 1.767 0.545 0.769 RESID 267 (Q): -1.242 -0.257 -7.732 0.130 -0.690 0.671 RESID 268 (E): 3.628 -0.125 -5.340 1.042 0.329 0.057 RESID 269 (E): -0.621 -0.079 -6.749 -0.604 -1.288 0.161 RESID 270 (G): -1.500 ----- -4.465 0.073 ----- -0.397 RESID 271 (G): 3.205 ----- -5.168 -1.014 ----- 0.864 RESID 272 (M): 2.414 -0.962 -6.108 1.780 1.132 0.693 RESID 273 (E): 1.952 -0.122 -5.536 0.607 -0.701 0.271 RESID 274 (Q): 1.166 -0.472 -6.067 0.051 0.511 0.299 RESID 275 (T): -0.024 -0.480 -5.386 0.616 -1.027 -0.275 RESID 276 (T): 1.553 -0.297 -3.436 0.056 -0.231 0.070 RESID 277 (K): 5.361 -0.185 -5.619 1.507 -0.030 1.299 RESID 278 (D): -0.756 0.048 -6.778 -0.548 -1.061 0.231 RESID 279 (R): -0.097 0.130 -4.020 -0.228 -1.906 -0.016 RESID 280 (K): -3.304 0.456 -5.866 -1.216 2.214 0.760 RESID 281 (W): 2.185 -0.438 -4.761 2.280 -1.354 -0.332 RESID 282 (A): -1.285 0.194 -4.952 0.480 -0.331 0.348 RESID 283 (K): 2.565 0.119 -5.382 0.023 0.092 -0.222 RESID 284 (V): 1.219 -0.218 -5.946 0.610 0.005 0.652 RESID 285 (A): -2.048 0.573 -5.617 0.525 0.139 0.602 RESID 286 (N): 1.004 0.150 -3.281 0.849 0.967 0.253 RESID 287 (R): 1.143 -0.030 -5.117 1.666 0.130 0.841 RESID 288 (M): 1.554 -0.298 -6.807 0.968 0.667 0.186 RESID 289 (Q): -3.400 -0.097 -5.518 0.705 -0.795 0.481 RESID 290 (Y): -1.404 0.472 ----- 0.624 0.109 -0.025 RESID 291 (P): ----- 0.111 -4.247 -0.353 1.273 ----- RESID 292 (S): -3.120 0.404 ----- -1.289 -0.369 0.365 RESID 294 (K): ----- 0.177 -6.277 -0.820 0.327 ----- RESID 295 (S): -1.921 -0.288 -1.104 -1.828 -0.389 0.029 RESID 296 (V): 1.435 -0.098 -5.298 0.197 -0.158 0.535 RESID 297 (G): 2.328 ----- -6.296 1.741 ----- 1.048 RESID 298 (A): -2.953 -0.315 -4.463 -0.117 -0.508 -0.403 RESID 299 (T): 2.780 -0.309 -6.346 -0.879 -0.077 -0.281 RESID 300 (L): -2.329 0.148 -6.517 0.669 -0.152 0.816 RESID 301 (K): 1.491 -0.414 -6.493 -0.477 0.875 0.036 RESID 302 (A): -1.564 0.108 -4.217 -0.168 -0.270 -0.455 RESID 303 (H): -2.186 0.708 -5.024 -0.434 1.121 0.022 RESID 304 (Y): 4.512 -0.451 -4.285 1.493 1.735 1.004 RESID 305 (E): 0.369 -0.014 -5.170 1.753 0.918 0.640 RESID 306 (R): -1.043 -0.035 -6.204 0.485 1.250 0.287 RESID 307 (I): -5.310 0.027 -5.401 -0.159 1.389 0.500 RESID 308 (L): -4.362 0.190 -5.240 -0.726 1.617 -0.632 RESID 309 (H): 1.598 0.062 ----- 1.725 -0.524 0.809 RESID 310 (P): ----- -0.425 -3.443 -5.326 0.100 ----- RESID 311 (F): 1.795 -1.497 -4.383 2.079 -1.181 -0.030 RESID 312 (E): 2.046 -0.517 -4.179 0.426 0.186 -0.130 RESID 313 (V): -0.409 -0.149 -3.976 0.405 0.356 0.328 RESID 314 (Y): 1.341 0.105 -4.742 -0.251 0.824 -0.005 RESID 315 (T): -0.777 -0.080 -5.583 -0.634 0.144 0.342 RESID 316 (S): -1.765 -0.214 -5.407 2.292 0.164 -0.208 RESID 317 (G): -4.816 ----- -4.683 0.849 ----- -0.908 RESID 318 (K): -2.163 -0.224 -5.450 0.880 -0.843 -0.028 RESID 319 (V): -4.003 0.032 -7.063 -0.071 1.618 -0.420 DATA CS_STAT_INFO N RMS: 3.008 ppm Count: 100 Average Difference: -0.389 +/- 2.998 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 109 Average Difference: 0.066 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 5.419 ppm Count: 100 Average Difference: 5.282 +/- 1.218 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 104 Average Difference: -0.292 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 99 Average Difference: -0.158 +/- 1.182 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 100 Average Difference: -0.202 +/- 0.489 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 122.447 -0.802 RESID 215 (R): HA 4.317 4.317 4.619 -0.302 RESID 215 (R): C 171.071 171.071 177.090 -6.019 RESID 215 (R): CA 56.297 56.297 55.770 0.527 RESID 215 (R): CB 30.757 30.757 30.953 -0.196 RESID 215 (R): H 8.454 8.454 8.458 -0.004 RESID 216 (V): N 122.062 122.062 115.630 6.432 RESID 216 (V): HA 4.077 4.077 4.287 -0.210 RESID 216 (V): C 170.453 170.453 175.200 -4.747 RESID 216 (V): CA 62.586 62.586 61.646 0.940 RESID 216 (V): CB 32.944 32.944 31.969 0.975 RESID 216 (V): H 8.260 8.260 8.220 0.040 RESID 217 (Q): N 124.542 124.542 120.976 3.566 RESID 217 (Q): HA 4.313 4.313 4.000 0.313 RESID 217 (Q): C 170.333 170.333 174.842 -4.509 RESID 217 (Q): CA 55.957 55.957 56.596 -0.639 RESID 217 (Q): CB 29.771 29.771 27.375 2.396 RESID 217 (Q): H 8.472 8.472 8.432 0.040 RESID 218 (R): N 122.742 122.742 117.942 4.800 RESID 218 (R): HA 4.320 4.320 4.013 0.307 RESID 218 (R): C 170.932 170.932 174.302 -3.370 RESID 218 (R): CA 56.180 56.180 56.913 -0.733 RESID 218 (R): CB 30.737 30.737 29.959 0.778 RESID 218 (R): H 8.433 8.433 8.182 0.251 RESID 219 (L): N 123.164 123.164 118.749 4.415 RESID 219 (L): HA 4.299 4.299 4.704 -0.405 RESID 219 (L): C 171.956 171.956 177.075 -5.119 RESID 219 (L): CA 56.018 56.018 53.606 2.412 RESID 219 (L): CB 42.167 42.167 43.180 -1.013 RESID 219 (L): H 8.339 8.339 8.071 0.268 RESID 220 (N): N 119.025 119.025 118.796 0.229 RESID 220 (N): HA 4.623 4.623 4.385 0.238 RESID 220 (N): C 170.314 170.314 174.478 -4.164 RESID 220 (N): CA 53.804 53.804 53.630 0.174 RESID 220 (N): CB 38.545 38.545 39.020 -0.475 RESID 220 (N): H 8.541 8.541 8.593 -0.052 RESID 221 (E): N 121.112 121.112 124.116 -3.004 RESID 221 (E): HA 4.176 4.176 4.349 -0.173 RESID 221 (E): C 171.882 171.882 176.399 -4.517 RESID 221 (E): CA 58.212 58.212 57.472 0.740 RESID 221 (E): CB 29.971 29.971 30.228 -0.257 RESID 221 (E): H 8.380 8.380 8.584 -0.204 RESID 222 (L): N 121.204 121.204 118.459 2.745 RESID 222 (L): HA 4.224 4.224 4.431 -0.207 RESID 222 (L): C 173.228 173.228 176.570 -3.342 RESID 222 (L): CA 56.860 56.860 55.049 1.811 RESID 222 (L): CB 42.070 42.070 43.389 -1.319 RESID 222 (L): H 8.114 8.114 7.742 0.372 RESID 223 (E): N 121.068 121.068 118.621 2.447 RESID 223 (E): HA 4.164 4.164 4.461 -0.297 RESID 223 (E): C 172.352 172.352 175.274 -2.922 RESID 223 (E): CA 58.261 58.261 56.583 1.678 RESID 223 (E): CB 29.909 29.909 32.913 -3.004 RESID 223 (E): H 8.301 8.301 8.253 0.048 RESID 224 (A): N 123.492 123.492 127.017 -3.525 RESID 224 (A): HA 4.136 4.136 4.683 -0.547 RESID 224 (A): C 173.892 173.892 177.737 -3.845 RESID 224 (A): CA 54.749 54.749 51.804 2.945 RESID 224 (A): CB 18.823 18.823 18.917 -0.094 RESID 224 (A): H 8.276 8.276 8.756 -0.480 RESID 225 (K): N 117.881 117.881 121.434 -3.553 RESID 225 (K): HA 4.151 4.151 4.129 0.022 RESID 225 (K): C 172.906 172.906 176.203 -3.297 RESID 225 (K): CA 58.330 58.330 57.257 1.073 RESID 225 (K): CB 32.392 32.392 32.505 -0.113 RESID 225 (K): H 8.203 8.203 8.576 -0.373 RESID 226 (T): N 115.404 115.404 111.608 3.796 RESID 226 (T): HA 4.003 4.003 4.476 -0.473 RESID 226 (T): C 169.899 169.899 174.265 -4.366 RESID 226 (T): CA 65.118 65.118 60.745 4.373 RESID 226 (T): CB 69.153 69.153 69.073 0.080 RESID 226 (T): H 7.959 7.959 7.685 0.274 RESID 227 (R): N 121.500 121.500 126.060 -4.560 RESID 227 (R): HA 4.033 4.033 4.365 -0.332 RESID 227 (R): C 172.371 172.371 176.950 -4.579 RESID 227 (R): CA 58.826 58.826 58.181 0.645 RESID 227 (R): CB 29.964 29.964 30.303 -0.339 RESID 227 (R): H 8.145 8.145 8.695 -0.550 RESID 228 (V): N 118.424 118.424 118.845 -0.421 RESID 228 (V): HA 3.789 3.789 3.727 0.062 RESID 228 (V): C 172.675 172.675 176.726 -4.051 RESID 228 (V): CA 65.835 65.835 64.873 0.963 RESID 228 (V): CB 31.967 31.967 31.648 0.320 RESID 228 (V): H 7.693 7.693 8.040 -0.347 RESID 229 (K): N 121.690 121.690 117.678 4.012 RESID 229 (K): HA 3.388 3.388 4.298 -0.910 RESID 229 (K): C 172.426 172.426 178.185 -5.759 RESID 229 (K): CA 59.579 59.579 58.324 1.255 RESID 229 (K): CB 32.353 32.353 31.752 0.601 RESID 229 (K): H 7.452 7.452 8.026 -0.574 RESID 230 (L): N 118.811 118.811 118.398 0.413 RESID 230 (L): HA 4.081 4.081 4.446 -0.365 RESID 230 (L): C 174.169 174.169 178.504 -4.335 RESID 230 (L): CA 57.723 57.723 55.187 2.536 RESID 230 (L): CB 41.559 41.559 40.749 0.810 RESID 230 (L): H 8.124 8.124 7.556 0.568 RESID 231 (N): N 118.210 118.210 119.865 -1.655 RESID 231 (N): HA 4.541 4.541 4.490 0.051 RESID 231 (N): C 171.633 171.633 177.174 -5.541 RESID 231 (N): CA 55.957 55.957 56.569 -0.612 RESID 231 (N): CB 38.407 38.407 37.997 0.410 RESID 231 (N): H 8.471 8.471 7.645 0.826 RESID 232 (F): N 121.787 121.787 116.294 5.493 RESID 232 (F): HA 4.276 4.276 4.301 -0.025 RESID 232 (F): C 170.536 170.536 177.678 -7.142 RESID 232 (F): CA 61.899 61.899 61.313 0.586 RESID 232 (F): CB 39.803 39.803 38.096 1.707 RESID 232 (F): H 7.995 7.995 7.351 0.644 RESID 233 (L): N 118.634 118.634 120.302 -1.668 RESID 233 (L): HA 4.062 4.062 4.042 0.020 RESID 233 (L): C 172.260 172.260 178.132 -5.872 RESID 233 (L): CA 57.447 57.447 57.536 -0.090 RESID 233 (L): CB 41.709 41.709 41.612 0.097 RESID 233 (L): H 8.301 8.301 7.643 0.658 RESID 234 (D): N 119.355 119.355 119.771 -0.416 RESID 234 (D): HA 4.431 4.431 4.336 0.095 RESID 234 (D): C 173.053 173.053 178.944 -5.891 RESID 234 (D): CA 57.505 57.505 57.318 0.187 RESID 234 (D): CB 41.507 41.507 40.195 1.312 RESID 234 (D): H 8.186 8.186 7.895 0.291 RESID 235 (Q): N 118.273 118.273 119.488 -1.215 RESID 235 (Q): HA 4.029 4.029 4.006 0.023 RESID 235 (Q): C 173.210 173.210 178.517 -5.307 RESID 235 (Q): CA 59.066 59.066 58.882 0.184 RESID 235 (Q): CB 28.658 28.658 28.780 -0.122 RESID 235 (Q): H 7.985 7.985 8.139 -0.154 RESID 236 (I): N 119.891 119.891 119.127 0.764 RESID 236 (I): HA 3.302 3.302 3.471 -0.169 RESID 236 (I): C 171.836 171.836 177.098 -5.262 RESID 236 (I): CA 63.905 63.905 63.089 0.816 RESID 236 (I): CB 36.807 36.807 37.375 -0.568 RESID 236 (I): H 7.969 7.969 7.228 0.741 RESID 237 (A): N 124.290 124.290 122.376 1.914 RESID 237 (A): HA 4.187 4.187 3.987 0.200 RESID 237 (A): C 175.257 175.257 179.236 -3.979 RESID 237 (A): CA 55.957 55.957 55.243 0.714 RESID 237 (A): CB 18.126 18.126 17.980 0.146 RESID 237 (A): H 8.202 8.202 8.265 -0.063 RESID 238 (K): N 119.241 119.241 118.897 0.344 RESID 238 (K): HA 4.042 4.042 4.086 -0.044 RESID 238 (K): C 173.846 173.846 178.421 -4.575 RESID 238 (K): CA 58.992 58.992 59.020 -0.028 RESID 238 (K): CB 32.298 32.298 32.473 -0.175 RESID 238 (K): H 8.264 8.264 7.657 0.607 RESID 239 (F): N 119.889 119.889 120.889 -1.000 RESID 239 (F): HA 3.991 3.991 4.161 -0.170 RESID 239 (F): C 171.541 171.541 177.359 -5.818 RESID 239 (F): CA 61.034 61.034 61.128 -0.094 RESID 239 (F): CB 38.849 38.849 39.106 -0.257 RESID 239 (F): H 7.962 7.962 7.612 0.350 RESID 240 (W): N 119.408 119.408 118.077 1.331 RESID 240 (W): HA 4.010 4.010 4.213 -0.203 RESID 240 (W): C 173.219 173.219 177.909 -4.690 RESID 240 (W): CA 60.877 60.877 59.847 1.030 RESID 240 (W): CB 28.500 28.500 29.377 -0.877 RESID 240 (W): H 7.941 7.941 8.284 -0.343 RESID 241 (E): N 121.346 121.346 120.180 1.166 RESID 241 (E): HA 4.186 4.186 4.117 0.069 RESID 241 (E): C 175.645 175.645 178.448 -2.803 RESID 241 (E): CA 59.542 59.542 58.741 0.801 RESID 241 (E): CB 29.578 29.578 29.308 0.270 RESID 241 (E): H 8.270 8.270 7.835 0.435 RESID 242 (L): N 122.138 122.138 119.098 3.040 RESID 242 (L): HA 4.062 4.062 4.036 0.026 RESID 242 (L): C 173.182 173.182 178.872 -5.690 RESID 242 (L): CA 57.447 57.447 56.972 0.474 RESID 242 (L): CB 41.423 41.423 41.896 -0.473 RESID 242 (L): H 7.992 7.992 7.412 0.580 RESID 243 (Q): N 114.935 114.935 116.224 -1.289 RESID 243 (Q): HA 4.084 4.084 4.257 -0.173 RESID 243 (Q): C 171.024 171.024 176.295 -5.271 RESID 243 (Q): CA 54.743 54.743 55.220 -0.477 RESID 243 (Q): CB 28.419 28.419 29.141 -0.722 RESID 243 (Q): H 7.284 7.284 7.668 -0.384 RESID 244 (G): N 106.984 106.984 108.627 -1.643 RESID 244 (G): C 168.719 168.719 173.939 -5.220 RESID 244 (G): CA 45.416 45.416 44.574 0.842 RESID 244 (G): H 7.880 7.880 7.365 0.515 RESID 245 (S): N 115.512 115.512 119.496 -3.984 RESID 245 (S): HA 4.748 4.748 4.250 0.498 RESID 245 (S): C 167.243 167.243 174.910 -7.667 RESID 245 (S): CA 55.630 55.630 59.420 -3.790 RESID 245 (S): CB 64.455 64.455 63.118 1.337 RESID 245 (S): H 7.967 7.967 8.695 -0.728 RESID 246 (S): N 115.591 115.591 119.162 -3.571 RESID 246 (S): HA 4.401 4.401 4.464 -0.063 RESID 246 (S): C 168.193 168.193 173.717 -5.524 RESID 246 (S): CA 58.054 58.054 58.471 -0.417 RESID 246 (S): CB 64.069 64.069 63.840 0.229 RESID 246 (S): H 8.366 8.366 8.348 0.018 RESID 247 (L): N 125.274 125.274 121.513 3.761 RESID 247 (L): HA 3.959 3.959 4.138 -0.179 RESID 247 (L): C 169.743 169.743 176.454 -6.711 RESID 247 (L): CA 55.582 55.582 53.790 1.792 RESID 247 (L): CB 42.936 42.936 42.753 0.183 RESID 247 (L): H 9.053 9.053 7.115 1.938 RESID 248 (K): N 129.804 129.804 118.747 11.057 RESID 248 (K): HA 4.468 4.468 3.986 0.482 RESID 248 (K): C 169.660 169.660 175.141 -5.481 RESID 248 (K): CA 54.318 54.318 57.253 -2.935 RESID 248 (K): CB 33.226 33.226 32.150 1.076 RESID 248 (K): H 8.121 8.121 8.518 -0.397 RESID 249 (I): N 126.783 126.783 118.625 8.158 RESID 249 (I): HA 3.991 3.991 4.425 -0.434 RESID 249 (I): CA 59.083 59.083 58.281 0.802 RESID 249 (I): CB 37.635 37.635 36.430 1.205 RESID 249 (I): H 8.674 8.674 7.806 0.868 RESID 250 (P): HA 4.372 4.372 4.487 -0.115 RESID 250 (P): C 168.996 168.996 176.581 -7.585 RESID 250 (P): CA 62.193 62.193 64.040 -1.847 RESID 250 (P): CB 32.576 32.576 32.957 -0.381 RESID 251 (M): N 117.438 117.438 117.410 0.028 RESID 251 (M): HA 4.763 4.763 5.027 -0.264 RESID 251 (M): C 171.144 171.144 175.851 -4.707 RESID 251 (M): CA 53.694 53.694 54.879 -1.185 RESID 251 (M): CB 33.330 33.330 34.864 -1.534 RESID 251 (M): H 8.299 8.299 7.687 0.612 RESID 252 (V): N 124.530 124.530 123.822 0.708 RESID 252 (V): HA 4.195 4.195 3.873 0.322 RESID 252 (V): C 169.724 169.724 176.751 -7.027 RESID 252 (V): CA 61.806 61.806 65.094 -3.288 RESID 252 (V): CB 34.563 34.563 33.297 1.266 RESID 252 (V): H 8.914 8.914 8.402 0.512 RESID 253 (E): N 126.297 126.297 118.715 7.582 RESID 253 (E): HA 3.767 3.767 3.986 -0.219 RESID 253 (E): C 169.872 169.872 177.364 -7.492 RESID 253 (E): CA 57.355 57.355 58.366 -1.011 RESID 253 (E): CB 27.203 27.203 28.225 -1.022 RESID 253 (E): H 9.482 9.482 8.319 1.163 RESID 254 (R): N 107.598 107.598 117.954 -10.356 RESID 254 (R): HA 3.707 3.707 4.245 -0.538 RESID 254 (R): C 169.235 169.235 177.414 -8.179 RESID 254 (R): CA 58.105 58.105 56.004 2.101 RESID 254 (R): CB 27.337 27.337 30.763 -3.426 RESID 254 (R): H 8.651 8.651 7.884 0.767 RESID 255 (K): N 118.768 118.768 113.507 5.261 RESID 255 (K): HA 4.674 4.674 3.904 0.770 RESID 255 (K): C 169.604 169.604 175.421 -5.817 RESID 255 (K): CA 54.743 54.743 58.256 -3.513 RESID 255 (K): CB 36.392 36.392 30.430 5.962 RESID 255 (K): H 7.718 7.718 8.306 -0.588 RESID 256 (A): N 126.745 126.745 123.672 3.073 RESID 256 (A): HA 4.321 4.321 4.276 0.045 RESID 256 (A): C 173.062 173.062 177.002 -3.940 RESID 256 (A): CA 53.341 53.341 52.208 1.133 RESID 256 (A): CB 18.347 18.347 19.253 -0.906 RESID 256 (A): H 8.762 8.762 7.715 1.047 RESID 257 (L): N 125.939 125.939 125.022 0.917 RESID 257 (L): HA 4.180 4.180 4.496 -0.316 RESID 257 (L): C 169.604 169.604 176.064 -6.460 RESID 257 (L): CA 55.245 55.245 54.265 0.980 RESID 257 (L): CB 43.351 43.351 41.727 1.624 RESID 257 (L): H 8.397 8.397 8.489 -0.092 RESID 258 (D): N 126.703 126.703 125.444 1.259 RESID 258 (D): HA 4.755 4.755 4.975 -0.220 RESID 258 (D): C 169.936 169.936 175.820 -5.884 RESID 258 (D): CA 52.370 52.370 53.415 -1.045 RESID 258 (D): CB 39.456 39.456 41.962 -2.506 RESID 258 (D): H 8.766 8.766 8.599 0.167 RESID 259 (L): N 125.336 125.336 124.506 0.830 RESID 259 (L): HA 3.981 3.981 4.230 -0.249 RESID 259 (L): C 172.352 172.352 177.654 -5.302 RESID 259 (L): CA 57.778 57.778 57.362 0.416 RESID 259 (L): CB 43.209 43.209 42.107 1.102 RESID 259 (L): H 8.116 8.116 8.342 -0.226 RESID 260 (Y): N 117.813 117.813 119.135 -1.322 RESID 260 (Y): HA 3.682 3.682 4.165 -0.483 RESID 260 (Y): C 171.089 171.089 177.729 -6.640 RESID 260 (Y): CA 61.747 61.747 62.180 -0.433 RESID 260 (Y): CB 38.406 38.406 37.946 0.460 RESID 260 (Y): H 8.477 8.477 8.597 -0.120 RESID 261 (T): N 118.866 118.866 113.423 5.443 RESID 261 (T): HA 3.827 3.827 3.932 -0.105 RESID 261 (T): C 169.604 169.604 175.919 -6.315 RESID 261 (T): CA 67.637 67.637 64.796 2.841 RESID 261 (T): CB 67.215 67.215 68.678 -1.463 RESID 261 (T): H 7.916 7.916 8.161 -0.245 RESID 262 (L): N 120.913 120.913 122.721 -1.808 RESID 262 (L): HA 4.379 4.379 4.089 0.290 RESID 262 (L): C 171.467 171.467 177.990 -6.523 RESID 262 (L): CA 58.716 58.716 57.776 0.940 RESID 262 (L): CB 42.050 42.050 41.869 0.181 RESID 262 (L): H 8.140 8.140 7.887 0.253 RESID 263 (H): N 116.373 116.373 118.358 -1.985 RESID 263 (H): HA 4.489 4.489 4.517 -0.028 RESID 263 (H): C 171.098 171.098 177.547 -6.449 RESID 263 (H): CA 60.910 60.910 59.551 1.359 RESID 263 (H): CB 30.350 30.350 29.998 0.352 RESID 263 (H): H 8.079 8.079 8.369 -0.290 RESID 264 (R): N 119.190 119.190 119.246 -0.056 RESID 264 (R): HA 3.564 3.564 3.838 -0.274 RESID 264 (R): C 173.763 173.763 178.592 -4.829 RESID 264 (R): CA 59.263 59.263 59.673 -0.410 RESID 264 (R): CB 29.798 29.798 29.996 -0.198 RESID 264 (R): H 8.242 8.242 7.493 0.749 RESID 265 (I): N 119.519 119.519 119.530 -0.011 RESID 265 (I): HA 3.510 3.510 3.572 -0.062 RESID 265 (I): C 172.260 172.260 178.004 -5.744 RESID 265 (I): CA 64.922 64.922 65.117 -0.195 RESID 265 (I): CB 37.464 37.464 37.621 -0.157 RESID 265 (I): H 8.680 8.680 7.729 0.951 RESID 266 (V): N 119.176 119.176 118.223 0.953 RESID 266 (V): HA 3.055 3.055 3.236 -0.181 RESID 266 (V): C 173.616 173.616 178.097 -4.481 RESID 266 (V): CA 66.994 66.994 66.657 0.337 RESID 266 (V): CB 30.737 30.737 30.900 -0.163 RESID 266 (V): H 8.173 8.173 7.358 0.815 RESID 267 (Q): N 118.481 118.481 119.254 -0.773 RESID 267 (Q): HA 3.680 3.680 3.858 -0.178 RESID 267 (Q): C 171.080 171.080 178.075 -6.995 RESID 267 (Q): CA 59.044 59.044 58.957 0.087 RESID 267 (Q): CB 27.370 27.370 28.450 -1.080 RESID 267 (Q): H 8.205 8.205 7.530 0.675 RESID 268 (E): N 122.392 122.392 117.699 4.693 RESID 268 (E): HA 3.915 3.915 4.043 -0.128 RESID 268 (E): C 173.145 173.145 178.879 -5.734 RESID 268 (E): CA 59.541 59.541 58.177 1.364 RESID 268 (E): CB 29.541 29.541 29.599 -0.058 RESID 268 (E): H 8.096 8.096 8.081 0.015 RESID 269 (E): N 116.107 116.107 116.448 -0.341 RESID 269 (E): HA 4.172 4.172 4.177 -0.005 RESID 269 (E): C 170.075 170.075 177.158 -7.083 RESID 269 (E): CA 55.508 55.508 56.864 -1.356 RESID 269 (E): CB 28.751 28.751 30.451 -1.700 RESID 269 (E): H 7.553 7.553 7.619 -0.066 RESID 270 (G): N 104.662 104.662 104.753 -0.091 RESID 270 (G): C 169.549 169.549 173.693 -4.144 RESID 270 (G): CA 44.657 44.657 44.618 0.039 RESID 270 (G): H 7.465 7.465 7.568 -0.103 RESID 271 (G): N 109.997 109.997 106.888 3.109 RESID 271 (G): C 168.682 168.682 173.946 -5.264 RESID 271 (G): CA 43.366 43.366 44.380 -1.014 RESID 271 (G): H 8.552 8.552 7.548 1.004 RESID 272 (M): N 122.785 122.785 120.797 1.988 RESID 272 (M): HA 3.193 3.193 4.097 -0.904 RESID 272 (M): C 171.430 171.430 177.602 -6.172 RESID 272 (M): CA 60.454 60.454 58.643 1.811 RESID 272 (M): CB 33.272 33.272 32.387 0.885 RESID 272 (M): H 9.315 9.315 8.685 0.630 RESID 273 (E): N 117.923 117.923 117.316 0.607 RESID 273 (E): HA 3.996 3.996 3.974 0.022 RESID 273 (E): C 173.920 173.920 178.889 -4.969 RESID 273 (E): CA 60.317 60.317 59.757 0.560 RESID 273 (E): CB 28.529 28.529 28.815 -0.286 RESID 273 (E): H 8.965 8.965 8.630 0.335 RESID 274 (Q): N 120.947 120.947 118.657 2.290 RESID 274 (Q): HA 3.715 3.715 4.143 -0.428 RESID 274 (Q): C 172.048 172.048 178.327 -6.279 RESID 274 (Q): CA 58.606 58.606 58.421 0.185 RESID 274 (Q): CB 28.441 28.441 28.054 0.387 RESID 274 (Q): H 8.502 8.502 8.312 0.190 RESID 275 (T): N 116.860 116.860 116.282 0.578 RESID 275 (T): HA 3.426 3.426 3.829 -0.403 RESID 275 (T): C 171.172 171.172 176.347 -5.175 RESID 275 (T): CA 67.372 67.372 66.784 0.588 RESID 275 (T): CB 66.884 66.884 67.800 -0.916 RESID 275 (T): H 7.837 7.837 8.246 -0.409 RESID 276 (T): N 118.811 118.811 118.445 0.366 RESID 276 (T): HA 4.239 4.239 4.502 -0.263 RESID 276 (T): C 172.362 172.362 175.983 -3.621 RESID 276 (T): CA 66.534 66.534 67.008 -0.474 RESID 276 (T): CB 68.755 68.755 69.051 -0.296 RESID 276 (T): H 8.300 8.300 8.021 0.279 RESID 277 (K): N 125.636 125.636 121.042 4.594 RESID 277 (K): HA 3.974 3.974 4.067 -0.093 RESID 277 (K): C 172.352 172.352 177.780 -5.428 RESID 277 (K): CA 60.096 60.096 58.982 1.114 RESID 277 (K): CB 32.613 32.613 32.679 -0.066 RESID 277 (K): H 8.894 8.894 7.866 1.028 RESID 278 (D): N 115.675 115.675 116.775 -1.100 RESID 278 (D): HA 4.726 4.726 4.564 0.162 RESID 278 (D): C 169.060 169.060 175.768 -6.708 RESID 278 (D): CA 54.301 54.301 54.817 -0.516 RESID 278 (D): CB 40.229 40.229 41.291 -1.062 RESID 278 (D): H 8.205 8.205 8.022 0.183 RESID 279 (R): N 117.481 117.481 116.057 1.424 RESID 279 (R): HA 4.261 4.261 4.129 0.132 RESID 279 (R): C 171.937 171.937 176.057 -4.120 RESID 279 (R): CA 57.171 57.171 57.163 0.008 RESID 279 (R): CB 26.583 26.583 27.974 -1.391 RESID 279 (R): H 7.860 7.860 7.531 0.329 RESID 280 (K): N 114.580 114.580 118.086 -3.506 RESID 280 (K): HA 4.763 4.763 4.090 0.673 RESID 280 (K): C 171.522 171.522 177.296 -5.774 RESID 280 (K): CA 55.736 55.736 58.241 -2.505 RESID 280 (K): CB 33.772 33.772 31.594 2.178 RESID 280 (K): H 8.639 8.639 8.040 0.599 RESID 281 (W): N 121.950 121.950 120.180 1.770 RESID 281 (W): HA 3.907 3.907 4.215 -0.308 RESID 281 (W): C 172.813 172.813 177.748 -4.935 RESID 281 (W): CA 62.138 62.138 60.452 1.686 RESID 281 (W): CB 27.205 27.205 28.710 -1.505 RESID 281 (W): H 8.054 8.054 7.701 0.353 RESID 282 (A): N 121.291 121.291 121.580 -0.289 RESID 282 (A): HA 4.254 4.254 4.061 0.193 RESID 282 (A): C 174.169 174.169 179.226 -5.057 RESID 282 (A): CA 55.165 55.165 54.846 0.319 RESID 282 (A): CB 17.947 17.947 18.205 -0.258 RESID 282 (A): H 8.646 8.646 8.001 0.645 RESID 283 (K): N 121.568 121.568 119.262 2.306 RESID 283 (K): HA 4.069 4.069 3.961 0.108 RESID 283 (K): C 173.588 173.588 178.990 -5.402 RESID 283 (K): CA 59.157 59.157 59.172 -0.014 RESID 283 (K): CB 32.282 32.282 32.161 0.121 RESID 283 (K): H 7.377 7.377 7.500 -0.123 RESID 284 (V): N 120.437 120.437 119.341 1.096 RESID 284 (V): HA 3.243 3.243 3.571 -0.328 RESID 284 (V): C 171.818 171.818 178.130 -6.312 RESID 284 (V): CA 67.104 67.104 66.393 0.711 RESID 284 (V): CB 31.233 31.233 31.329 -0.096 RESID 284 (V): H 7.910 7.910 7.511 0.399 RESID 285 (A): N 119.442 119.442 121.319 -1.877 RESID 285 (A): HA 4.025 4.025 3.499 0.526 RESID 285 (A): C 173.726 173.726 179.493 -5.767 RESID 285 (A): CA 55.736 55.736 55.178 0.558 RESID 285 (A): CB 18.458 18.458 18.470 -0.012 RESID 285 (A): H 8.114 8.114 7.737 0.377 RESID 286 (N): N 117.215 117.215 116.806 0.409 RESID 286 (N): HA 4.578 4.578 4.515 0.063 RESID 286 (N): C 174.575 174.575 178.197 -3.622 RESID 286 (N): CA 56.729 56.729 56.054 0.675 RESID 286 (N): CB 39.401 39.401 38.473 0.928 RESID 286 (N): H 8.245 8.245 8.039 0.206 RESID 287 (R): N 121.814 121.814 120.564 1.250 RESID 287 (R): HA 4.066 4.066 4.138 -0.072 RESID 287 (R): C 172.528 172.528 176.840 -4.312 RESID 287 (R): CA 59.916 59.916 58.386 1.530 RESID 287 (R): CB 30.180 30.180 30.365 -0.185 RESID 287 (R): H 8.750 8.750 8.010 0.740 RESID 288 (M): N 117.248 117.248 117.449 -0.201 RESID 288 (M): HA 4.176 4.176 4.701 -0.525 RESID 288 (M): C 168.313 168.313 174.943 -6.630 RESID 288 (M): CA 56.453 56.453 52.945 3.508 RESID 288 (M): CB 33.441 33.441 31.623 1.818 RESID 288 (M): H 7.774 7.774 7.365 0.409 RESID 289 (Q): N 110.683 110.683 114.038 -3.355 RESID 289 (Q): HA 3.892 3.892 3.939 -0.047 RESID 289 (Q): C 170.075 170.075 175.029 -4.954 RESID 289 (Q): CA 57.138 57.138 57.035 0.103 RESID 289 (Q): CB 25.218 25.218 26.185 -0.967 RESID 289 (Q): H 7.901 7.901 7.693 0.208 RESID 290 (Y): N 118.584 118.584 119.211 -0.627 RESID 290 (Y): HA 4.894 4.894 4.588 0.306 RESID 290 (Y): CA 56.910 56.910 55.712 1.198 RESID 290 (Y): CB 37.918 37.918 37.645 0.273 RESID 290 (Y): H 7.913 7.913 7.861 0.052 RESID 291 (P): HA 4.510 4.510 4.392 0.118 RESID 291 (P): C 171.615 171.615 176.116 -4.501 RESID 291 (P): CA 63.043 63.043 63.886 -0.843 RESID 291 (P): CB 32.131 32.131 32.260 -0.129 RESID 292 (S): N 117.068 117.068 120.406 -3.338 RESID 292 (S): HA 4.740 4.740 4.472 0.268 RESID 292 (S): CA 58.109 58.109 59.422 -1.313 RESID 292 (S): CB 62.617 62.617 62.617 0.000 RESID 292 (S): H 8.594 8.594 8.597 -0.003 RESID 294 (K): HA 4.224 4.224 4.143 0.081 RESID 294 (K): C 172.565 172.565 178.184 -5.619 RESID 294 (K): CA 58.109 58.109 58.683 -0.574 RESID 294 (K): CB 32.392 32.392 32.513 -0.121 RESID 295 (S): N 113.901 113.901 115.236 -1.335 RESID 295 (S): HA 3.892 3.892 4.221 -0.329 RESID 295 (S): C 175.027 175.027 176.494 -1.467 RESID 295 (S): CA 59.599 59.599 61.783 -2.184 RESID 295 (S): CB 62.579 62.579 62.911 -0.332 RESID 295 (S): H 8.223 8.223 7.843 0.380 RESID 296 (V): N 122.443 122.443 121.143 1.300 RESID 296 (V): HA 3.760 3.760 3.826 -0.066 RESID 296 (V): C 172.288 172.288 178.003 -5.715 RESID 296 (V): CA 65.247 65.247 65.655 -0.408 RESID 296 (V): CB 31.564 31.564 31.760 -0.196 RESID 296 (V): H 8.093 8.093 7.460 0.633 RESID 297 (G): N 109.331 109.331 106.717 2.614 RESID 297 (G): C 168.811 168.811 175.264 -6.453 RESID 297 (G): CA 48.286 48.286 46.921 1.365 RESID 297 (G): H 8.725 8.725 7.757 0.968 RESID 298 (A): N 121.568 121.568 124.344 -2.776 RESID 298 (A): HA 3.856 3.856 4.019 -0.163 RESID 298 (A): C 175.091 175.091 179.410 -4.319 RESID 298 (A): CA 54.687 54.687 54.587 0.100 RESID 298 (A): CB 18.016 18.016 18.170 -0.154 RESID 298 (A): H 7.739 7.739 8.168 -0.429 RESID 299 (T): N 118.554 118.554 116.517 2.037 RESID 299 (T): HA 3.750 3.750 3.794 -0.044 RESID 299 (T): C 169.743 169.743 175.924 -6.181 RESID 299 (T): CA 66.001 66.001 66.943 -0.942 RESID 299 (T): CB 68.374 68.374 68.637 -0.263 RESID 299 (T): H 7.697 7.697 7.635 0.062 RESID 300 (L): N 120.264 120.264 121.051 -0.787 RESID 300 (L): HA 3.900 3.900 3.896 0.004 RESID 300 (L): C 171.854 171.854 178.549 -6.695 RESID 300 (L): CA 58.385 58.385 57.313 1.072 RESID 300 (L): CB 41.183 41.183 41.434 -0.251 RESID 300 (L): H 8.235 8.235 7.432 0.803 RESID 301 (K): N 120.637 120.637 119.607 1.030 RESID 301 (K): HA 1.850 1.850 2.381 -0.531 RESID 301 (K): C 171.753 171.753 178.335 -6.582 RESID 301 (K): CA 58.495 58.495 58.745 -0.251 RESID 301 (K): CB 32.464 32.464 31.334 1.130 RESID 301 (K): H 7.562 7.562 7.584 -0.022 RESID 302 (A): N 118.934 118.934 119.994 -1.060 RESID 302 (A): HA 4.040 4.040 3.956 0.084 RESID 302 (A): C 175.691 175.691 179.780 -4.089 RESID 302 (A): CA 54.687 54.687 54.597 0.090 RESID 302 (A): CB 17.685 17.685 18.422 -0.737 RESID 302 (A): H 7.042 7.042 7.634 -0.592 RESID 303 (H): N 115.831 115.831 118.820 -2.989 RESID 303 (H): HA 4.748 4.748 4.089 0.659 RESID 303 (H): C 172.906 172.906 177.735 -4.829 RESID 303 (H): CA 58.716 58.716 58.695 0.021 RESID 303 (H): CB 31.078 31.078 29.847 1.231 RESID 303 (H): H 7.970 7.970 7.522 0.448 RESID 304 (Y): N 122.513 122.513 118.418 4.095 RESID 304 (Y): HA 3.789 3.789 4.161 -0.372 RESID 304 (Y): C 174.372 174.372 178.481 -4.109 RESID 304 (Y): CA 63.020 63.020 62.005 1.015 RESID 304 (Y): CB 39.897 39.897 38.223 1.674 RESID 304 (Y): H 9.226 9.226 8.308 0.918 RESID 305 (E): N 119.209 119.209 119.203 0.006 RESID 305 (E): HA 4.055 4.055 4.330 -0.275 RESID 305 (E): C 172.435 172.435 179.312 -6.877 RESID 305 (E): CA 59.875 59.875 59.766 0.109 RESID 305 (E): CB 30.225 30.225 29.452 0.773 RESID 305 (E): H 8.955 8.955 8.256 0.699 RESID 306 (R): N 115.344 115.344 117.867 -2.523 RESID 306 (R): HA 4.353 4.353 4.364 -0.011 RESID 306 (R): C 172.076 172.076 178.390 -6.314 RESID 306 (R): CA 58.661 58.661 58.785 -0.124 RESID 306 (R): CB 31.951 31.951 30.116 1.835 RESID 306 (R): H 7.963 7.963 7.703 0.260 RESID 307 (I): N 113.560 113.560 118.539 -4.979 RESID 307 (I): HA 4.272 4.272 4.311 -0.039 RESID 307 (I): C 171.301 171.301 177.354 -6.053 RESID 307 (I): CA 64.037 64.037 63.404 0.633 RESID 307 (I): CB 40.427 40.427 38.857 1.570 RESID 307 (I): H 8.483 8.483 7.660 0.823 RESID 308 (L): N 116.991 116.991 121.474 -4.483 RESID 308 (L): HA 4.615 4.615 4.329 0.286 RESID 308 (L): C 173.053 173.053 178.217 -5.164 RESID 308 (L): CA 56.453 56.453 57.776 -1.323 RESID 308 (L): CB 43.376 43.376 41.965 1.411 RESID 308 (L): H 7.531 7.531 8.344 -0.813 RESID 309 (H): N 120.003 120.003 118.009 1.994 RESID 309 (H): HA 4.895 4.895 4.505 0.390 RESID 309 (H): CA 61.036 61.036 60.845 0.191 RESID 309 (H): CB 28.143 28.143 28.991 -0.848 RESID 309 (H): H 8.995 8.995 7.965 1.030 RESID 310 (P): HA 4.025 4.025 4.568 -0.543 RESID 310 (P): C 173.856 173.856 176.082 -2.226 RESID 310 (P): CA 59.146 59.146 64.096 -4.950 RESID 310 (P): CB 31.957 31.957 31.996 -0.039 RESID 311 (F): N 119.891 119.891 118.869 1.022 RESID 311 (F): HA 2.744 2.744 4.481 -1.737 RESID 311 (F): C 171.117 171.117 176.219 -5.102 RESID 311 (F): CA 59.448 59.448 57.284 2.164 RESID 311 (F): CB 38.849 38.849 40.987 -2.138 RESID 311 (F): H 7.967 7.967 7.907 0.060 RESID 312 (E): N 122.354 122.354 121.520 0.834 RESID 312 (E): HA 3.739 3.739 4.141 -0.402 RESID 312 (E): C 173.588 173.588 178.132 -4.544 RESID 312 (E): CA 58.882 58.882 58.512 0.370 RESID 312 (E): CB 28.936 28.936 28.073 0.863 RESID 312 (E): H 8.248 8.248 8.338 -0.090 RESID 313 (V): N 119.330 119.330 120.500 -1.170 RESID 313 (V): HA 3.575 3.575 4.016 -0.441 RESID 313 (V): C 173.007 173.007 177.846 -4.839 RESID 313 (V): CA 65.614 65.614 65.862 -0.248 RESID 313 (V): CB 31.895 31.895 31.003 0.892 RESID 313 (V): H 7.916 7.916 7.771 0.145 RESID 314 (Y): N 120.958 120.958 119.514 1.444 RESID 314 (Y): HA 4.179 4.179 3.960 0.219 RESID 314 (Y): C 172.122 172.122 177.395 -5.273 RESID 314 (Y): CA 60.744 60.744 61.294 -0.550 RESID 314 (Y): CB 39.361 39.361 38.089 1.272 RESID 314 (Y): H 7.397 7.397 7.524 -0.127 RESID 315 (T): N 110.904 110.904 111.265 -0.361 RESID 315 (T): HA 3.715 3.715 3.876 -0.161 RESID 315 (T): C 170.111 170.111 176.507 -6.396 RESID 315 (T): CA 63.885 63.885 64.775 -0.890 RESID 315 (T): CB 69.201 69.201 68.922 0.279 RESID 315 (T): H 7.851 7.851 7.521 0.330 RESID 316 (S): N 116.462 116.462 116.455 0.007 RESID 316 (S): HA 4.261 4.261 4.337 -0.076 RESID 316 (S): C 169.678 169.678 175.794 -6.116 RESID 316 (S): CA 59.971 59.971 59.093 0.878 RESID 316 (S): CB 63.498 63.498 64.359 -0.861 RESID 316 (S): H 7.668 7.668 8.050 -0.382 RESID 317 (G): N 109.331 109.331 111.007 -1.676 RESID 317 (G): C 168.452 168.452 173.474 -5.022 RESID 317 (G): CA 45.471 45.471 45.276 0.195 RESID 317 (G): H 7.915 7.915 7.738 0.177 RESID 318 (K): N 120.383 120.383 120.329 0.054 RESID 318 (K): HA 4.313 4.313 4.664 -0.351 RESID 318 (K): C 170.333 170.333 175.484 -5.151 RESID 318 (K): CA 56.053 56.053 53.964 2.090 RESID 318 (K): CB 33.275 33.275 35.149 -1.874 RESID 318 (K): H 7.667 7.667 7.604 0.063 RESID 319 (V): N 121.568 121.568 124.957 -3.389 RESID 319 (V): HA 4.077 4.077 4.036 0.041 RESID 319 (V): C 169.632 169.632 175.810 -6.178 RESID 319 (V): CA 62.560 62.560 62.318 0.242 RESID 319 (V): CB 32.889 32.889 29.764 3.125 RESID 319 (V): H 8.065 8.065 8.721 -0.656 N HA C CA CB H RESID 216 (V): 6.432 -0.210 -4.747 0.940 0.975 0.040 RESID 217 (Q): 3.566 0.313 -4.509 -0.639 2.396 0.040 RESID 218 (R): 4.800 0.307 -3.370 -0.733 0.778 0.251 RESID 219 (L): 4.415 -0.405 -5.119 2.412 -1.013 0.268 RESID 220 (N): 0.229 0.238 -4.164 0.174 -0.475 -0.052 RESID 221 (E): -3.004 -0.173 -4.517 0.740 -0.257 -0.204 RESID 222 (L): 2.745 -0.207 -3.342 1.811 -1.319 0.372 RESID 223 (E): 2.447 -0.297 -2.922 1.678 -3.004 0.048 RESID 224 (A): -3.525 -0.547 -3.845 2.945 -0.094 -0.480 RESID 225 (K): -3.553 0.022 -3.297 1.073 -0.113 -0.373 RESID 226 (T): 3.796 -0.473 -4.366 4.373 0.080 0.274 RESID 227 (R): -4.560 -0.332 -4.579 0.645 -0.339 -0.550 RESID 228 (V): -0.421 0.062 -4.051 0.963 0.320 -0.347 RESID 229 (K): 4.012 -0.910 -5.759 1.255 0.601 -0.574 RESID 230 (L): 0.413 -0.365 -4.335 2.536 0.810 0.568 RESID 231 (N): -1.655 0.051 -5.541 -0.612 0.410 0.826 RESID 232 (F): 5.493 -0.025 -7.142 0.586 1.707 0.644 RESID 233 (L): -1.668 0.020 -5.872 -0.090 0.097 0.658 RESID 234 (D): -0.416 0.095 -5.891 0.187 1.312 0.291 RESID 235 (Q): -1.215 0.023 -5.307 0.184 -0.122 -0.154 RESID 236 (I): 0.764 -0.169 -5.262 0.816 -0.568 0.741 RESID 237 (A): 1.914 0.200 -3.979 0.714 0.146 -0.063 RESID 238 (K): 0.344 -0.044 -4.575 -0.028 -0.175 0.607 RESID 239 (F): -1.000 -0.170 -5.818 -0.094 -0.257 0.350 RESID 240 (W): 1.331 -0.203 -4.690 1.030 -0.877 -0.343 RESID 241 (E): 1.166 0.069 -2.803 0.801 0.270 0.435 RESID 242 (L): 3.040 0.026 -5.690 0.474 -0.473 0.580 RESID 243 (Q): -1.289 -0.173 -5.271 -0.477 -0.722 -0.384 RESID 244 (G): -1.643 ----- -5.220 0.842 ----- 0.515 RESID 245 (S): -3.984 0.498 -7.667 -3.790 1.337 -0.728 RESID 246 (S): -3.571 -0.063 -5.524 -0.417 0.229 0.018 RESID 247 (L): 3.761 -0.179 -6.711 1.792 0.183 1.938 RESID 248 (K): 11.057 0.482 -5.481 -2.935 1.076 -0.397 RESID 249 (I): 8.158 -0.434 ----- 0.802 1.205 0.868 RESID 250 (P): ----- -0.115 -7.585 -1.847 -0.381 ----- RESID 251 (M): 0.028 -0.264 -4.707 -1.185 -1.534 0.612 RESID 252 (V): 0.708 0.322 -7.027 -3.288 1.266 0.512 RESID 253 (E): 7.582 -0.219 -7.492 -1.011 -1.022 1.163 RESID 254 (R): -10.356 -0.538 -8.179 2.101 -3.426 0.767 RESID 255 (K): 5.261 0.770 -5.817 -3.513 5.962 -0.588 RESID 256 (A): 3.073 0.045 -3.940 1.133 -0.906 1.047 RESID 257 (L): 0.917 -0.316 -6.460 0.980 1.624 -0.092 RESID 258 (D): 1.259 -0.220 -5.884 -1.045 -2.506 0.167 RESID 259 (L): 0.830 -0.249 -5.302 0.416 1.102 -0.226 RESID 260 (Y): -1.322 -0.483 -6.640 -0.433 0.460 -0.120 RESID 261 (T): 5.443 -0.105 -6.315 2.841 -1.463 -0.245 RESID 262 (L): -1.808 0.290 -6.523 0.940 0.181 0.253 RESID 263 (H): -1.985 -0.028 -6.449 1.359 0.352 -0.290 RESID 264 (R): -0.056 -0.274 -4.829 -0.410 -0.198 0.749 RESID 265 (I): -0.011 -0.062 -5.744 -0.195 -0.157 0.951 RESID 266 (V): 0.953 -0.181 -4.481 0.337 -0.163 0.815 RESID 267 (Q): -0.773 -0.178 -6.995 0.087 -1.080 0.675 RESID 268 (E): 4.693 -0.128 -5.734 1.364 -0.058 0.015 RESID 269 (E): -0.341 -0.005 -7.083 -1.356 -1.700 -0.066 RESID 270 (G): -0.091 ----- -4.144 0.039 ----- -0.103 RESID 271 (G): 3.109 ----- -5.264 -1.014 ----- 1.004 RESID 272 (M): 1.988 -0.904 -6.172 1.811 0.885 0.630 RESID 273 (E): 0.607 0.022 -4.969 0.560 -0.286 0.335 RESID 274 (Q): 2.290 -0.428 -6.279 0.185 0.387 0.190 RESID 275 (T): 0.578 -0.403 -5.175 0.588 -0.916 -0.409 RESID 276 (T): 0.366 -0.263 -3.621 -0.474 -0.296 0.279 RESID 277 (K): 4.594 -0.093 -5.428 1.114 -0.066 1.028 RESID 278 (D): -1.100 0.162 -6.708 -0.516 -1.062 0.183 RESID 279 (R): 1.424 0.132 -4.120 0.008 -1.391 0.329 RESID 280 (K): -3.506 0.673 -5.774 -2.505 2.178 0.599 RESID 281 (W): 1.770 -0.308 -4.935 1.686 -1.505 0.353 RESID 282 (A): -0.289 0.193 -5.057 0.319 -0.258 0.645 RESID 283 (K): 2.306 0.108 -5.402 -0.014 0.121 -0.123 RESID 284 (V): 1.096 -0.328 -6.312 0.711 -0.096 0.399 RESID 285 (A): -1.877 0.526 -5.767 0.558 -0.012 0.377 RESID 286 (N): 0.409 0.063 -3.622 0.675 0.928 0.206 RESID 287 (R): 1.250 -0.072 -4.312 1.530 -0.185 0.740 RESID 288 (M): -0.201 -0.525 -6.630 3.508 1.818 0.409 RESID 289 (Q): -3.355 -0.047 -4.954 0.103 -0.967 0.208 RESID 290 (Y): -0.627 0.306 ----- 1.198 0.273 0.052 RESID 291 (P): ----- 0.118 -4.501 -0.843 -0.129 ----- RESID 292 (S): -3.338 0.268 ----- -1.313 0.000 -0.003 RESID 294 (K): ----- 0.081 -5.619 -0.574 -0.121 ----- RESID 295 (S): -1.335 -0.329 -1.467 -2.184 -0.332 0.380 RESID 296 (V): 1.300 -0.066 -5.715 -0.408 -0.196 0.633 RESID 297 (G): 2.614 ----- -6.453 1.365 ----- 0.968 RESID 298 (A): -2.776 -0.163 -4.319 0.100 -0.154 -0.429 RESID 299 (T): 2.037 -0.044 -6.181 -0.942 -0.263 0.062 RESID 300 (L): -0.787 0.004 -6.695 1.072 -0.251 0.803 RESID 301 (K): 1.030 -0.531 -6.582 -0.251 1.130 -0.022 RESID 302 (A): -1.060 0.084 -4.089 0.090 -0.737 -0.592 RESID 303 (H): -2.989 0.659 -4.829 0.021 1.231 0.448 RESID 304 (Y): 4.095 -0.372 -4.109 1.015 1.674 0.918 RESID 305 (E): 0.006 -0.275 -6.877 0.109 0.773 0.699 RESID 306 (R): -2.523 -0.011 -6.314 -0.124 1.835 0.260 RESID 307 (I): -4.979 -0.039 -6.053 0.633 1.570 0.823 RESID 308 (L): -4.483 0.286 -5.164 -1.323 1.411 -0.813 RESID 309 (H): 1.994 0.390 ----- 0.191 -0.848 1.030 RESID 310 (P): ----- -0.543 -2.226 -4.950 -0.039 ----- RESID 311 (F): 1.022 -1.737 -5.102 2.164 -2.138 0.060 RESID 312 (E): 0.834 -0.402 -4.544 0.370 0.863 -0.090 RESID 313 (V): -1.170 -0.441 -4.839 -0.248 0.892 0.145 RESID 314 (Y): 1.444 0.219 -5.273 -0.550 1.272 -0.127 RESID 315 (T): -0.361 -0.161 -6.396 -0.890 0.279 0.330 RESID 316 (S): 0.007 -0.076 -6.116 0.878 -0.861 -0.382 RESID 317 (G): -1.676 ----- -5.022 0.195 ----- 0.177 RESID 318 (K): 0.054 -0.351 -5.151 2.090 -1.874 0.063 RESID 319 (V): -3.389 0.041 -6.178 0.242 3.125 -0.656 DATA CS_STAT_INFO N RMS: 3.122 ppm Count: 100 Average Difference: -0.480 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 109 Average Difference: 0.067 +/- 0.370 ppm DATA CS_STAT_INFO C RMS: 5.446 ppm Count: 100 Average Difference: 5.310 +/- 1.213 ppm DATA CS_STAT_INFO CA RMS: 1.457 ppm Count: 104 Average Difference: -0.228 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 1.259 ppm Count: 99 Average Difference: -0.080 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 100 Average Difference: -0.238 +/- 0.497 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 215 (R): N 121.645 121.645 122.245 -0.600 RESID 215 (R): HA 4.317 4.317 4.391 -0.074 RESID 215 (R): C 171.071 171.071 176.971 -5.900 RESID 215 (R): CA 56.297 56.297 56.731 -0.434 RESID 215 (R): CB 30.757 30.757 30.891 -0.134 RESID 215 (R): H 8.454 8.454 8.256 0.198 RESID 216 (V): N 122.062 122.062 116.314 5.748 RESID 216 (V): HA 4.077 4.077 4.184 -0.107 RESID 216 (V): C 170.453 170.453 176.030 -5.577 RESID 216 (V): CA 62.586 62.586 61.947 0.639 RESID 216 (V): CB 32.944 32.944 32.045 0.899 RESID 216 (V): H 8.260 8.260 7.749 0.511 RESID 217 (Q): N 124.542 124.542 121.661 2.881 RESID 217 (Q): HA 4.313 4.313 4.272 0.041 RESID 217 (Q): C 170.333 170.333 175.680 -5.347 RESID 217 (Q): CA 55.957 55.957 56.256 -0.299 RESID 217 (Q): CB 29.771 29.771 28.411 1.360 RESID 217 (Q): H 8.472 8.472 7.943 0.529 RESID 218 (R): N 122.742 122.742 121.999 0.743 RESID 218 (R): HA 4.320 4.320 4.051 0.269 RESID 218 (R): C 170.932 170.932 174.788 -3.856 RESID 218 (R): CA 56.180 56.180 56.854 -0.674 RESID 218 (R): CB 30.737 30.737 29.810 0.927 RESID 218 (R): H 8.433 8.433 8.584 -0.151 RESID 219 (L): N 123.164 123.164 122.975 0.189 RESID 219 (L): HA 4.299 4.299 4.597 -0.298 RESID 219 (L): C 171.956 171.956 176.082 -4.126 RESID 219 (L): CA 56.018 56.018 55.197 0.821 RESID 219 (L): CB 42.167 42.167 42.455 -0.288 RESID 219 (L): H 8.339 8.339 8.480 -0.141 RESID 220 (N): N 119.025 119.025 120.522 -1.497 RESID 220 (N): HA 4.623 4.623 4.407 0.216 RESID 220 (N): C 170.314 170.314 174.948 -4.634 RESID 220 (N): CA 53.804 53.804 53.415 0.389 RESID 220 (N): CB 38.545 38.545 38.911 -0.366 RESID 220 (N): H 8.541 8.541 8.618 -0.077 RESID 221 (E): N 121.112 121.112 122.166 -1.054 RESID 221 (E): HA 4.176 4.176 4.209 -0.033 RESID 221 (E): C 171.882 171.882 176.934 -5.052 RESID 221 (E): CA 58.212 58.212 57.726 0.486 RESID 221 (E): CB 29.971 29.971 30.087 -0.116 RESID 221 (E): H 8.380 8.380 8.760 -0.380 RESID 222 (L): N 121.204 121.204 120.119 1.085 RESID 222 (L): HA 4.224 4.224 4.347 -0.123 RESID 222 (L): C 173.228 173.228 178.083 -4.855 RESID 222 (L): CA 56.860 56.860 55.086 1.774 RESID 222 (L): CB 42.070 42.070 42.253 -0.183 RESID 222 (L): H 8.114 8.114 7.968 0.146 RESID 223 (E): N 121.068 121.068 118.030 3.038 RESID 223 (E): HA 4.164 4.164 4.298 -0.134 RESID 223 (E): C 172.352 172.352 176.330 -3.978 RESID 223 (E): CA 58.261 58.261 56.408 1.853 RESID 223 (E): CB 29.909 29.909 30.522 -0.613 RESID 223 (E): H 8.301 8.301 8.360 -0.059 RESID 224 (A): N 123.492 123.492 121.941 1.551 RESID 224 (A): HA 4.136 4.136 4.075 0.061 RESID 224 (A): C 173.892 173.892 176.897 -3.005 RESID 224 (A): CA 54.749 54.749 52.539 2.210 RESID 224 (A): CB 18.823 18.823 17.353 1.470 RESID 224 (A): H 8.276 8.276 8.219 0.057 RESID 225 (K): N 117.881 117.881 116.827 1.054 RESID 225 (K): HA 4.151 4.151 4.203 -0.052 RESID 225 (K): C 172.906 172.906 176.664 -3.758 RESID 225 (K): CA 58.330 58.330 56.660 1.670 RESID 225 (K): CB 32.392 32.392 32.287 0.105 RESID 225 (K): H 8.203 8.203 8.255 -0.052 RESID 226 (T): N 115.404 115.404 113.007 2.397 RESID 226 (T): HA 4.003 4.003 4.484 -0.481 RESID 226 (T): C 169.899 169.899 174.628 -4.729 RESID 226 (T): CA 65.118 65.118 60.254 4.864 RESID 226 (T): CB 69.153 69.153 67.727 1.426 RESID 226 (T): H 7.959 7.959 7.987 -0.028 RESID 227 (R): N 121.500 121.500 123.195 -1.695 RESID 227 (R): HA 4.033 4.033 4.004 0.029 RESID 227 (R): C 172.371 172.371 177.577 -5.206 RESID 227 (R): CA 58.826 58.826 59.932 -1.106 RESID 227 (R): CB 29.964 29.964 30.096 -0.132 RESID 227 (R): H 8.145 8.145 7.704 0.441 RESID 228 (V): N 118.424 118.424 117.565 0.859 RESID 228 (V): HA 3.789 3.789 3.656 0.133 RESID 228 (V): C 172.675 172.675 176.397 -3.722 RESID 228 (V): CA 65.835 65.835 64.783 1.052 RESID 228 (V): CB 31.967 31.967 31.553 0.414 RESID 228 (V): H 7.693 7.693 8.275 -0.582 RESID 229 (K): N 121.690 121.690 117.930 3.760 RESID 229 (K): HA 3.388 3.388 3.881 -0.493 RESID 229 (K): C 172.426 172.426 178.599 -6.173 RESID 229 (K): CA 59.579 59.579 58.932 0.647 RESID 229 (K): CB 32.353 32.353 31.760 0.593 RESID 229 (K): H 7.452 7.452 7.654 -0.202 RESID 230 (L): N 118.811 118.811 119.507 -0.696 RESID 230 (L): HA 4.081 4.081 4.382 -0.301 RESID 230 (L): C 174.169 174.169 177.881 -3.712 RESID 230 (L): CA 57.723 57.723 55.196 2.527 RESID 230 (L): CB 41.559 41.559 40.313 1.246 RESID 230 (L): H 8.124 8.124 8.005 0.119 RESID 231 (N): N 118.210 118.210 120.316 -2.106 RESID 231 (N): HA 4.541 4.541 4.246 0.295 RESID 231 (N): C 171.633 171.633 177.282 -5.649 RESID 231 (N): CA 55.957 55.957 56.902 -0.945 RESID 231 (N): CB 38.407 38.407 38.004 0.403 RESID 231 (N): H 8.471 8.471 7.909 0.562 RESID 232 (F): N 121.787 121.787 117.986 3.801 RESID 232 (F): HA 4.276 4.276 4.287 -0.011 RESID 232 (F): C 170.536 170.536 177.981 -7.445 RESID 232 (F): CA 61.899 61.899 61.461 0.438 RESID 232 (F): CB 39.803 39.803 38.349 1.454 RESID 232 (F): H 7.995 7.995 7.230 0.765 RESID 233 (L): N 118.634 118.634 120.229 -1.595 RESID 233 (L): HA 4.062 4.062 3.979 0.083 RESID 233 (L): C 172.260 172.260 178.577 -6.317 RESID 233 (L): CA 57.447 57.447 57.312 0.135 RESID 233 (L): CB 41.709 41.709 41.133 0.576 RESID 233 (L): H 8.301 8.301 7.622 0.679 RESID 234 (D): N 119.355 119.355 119.672 -0.317 RESID 234 (D): HA 4.431 4.431 4.287 0.144 RESID 234 (D): C 173.053 173.053 178.494 -5.441 RESID 234 (D): CA 57.505 57.505 57.517 -0.011 RESID 234 (D): CB 41.507 41.507 41.153 0.354 RESID 234 (D): H 8.186 8.186 8.115 0.071 RESID 235 (Q): N 118.273 118.273 118.719 -0.446 RESID 235 (Q): HA 4.029 4.029 4.010 0.019 RESID 235 (Q): C 173.210 173.210 178.429 -5.219 RESID 235 (Q): CA 59.066 59.066 58.875 0.191 RESID 235 (Q): CB 28.658 28.658 29.019 -0.361 RESID 235 (Q): H 7.985 7.985 7.820 0.165 RESID 236 (I): N 119.891 119.891 119.031 0.860 RESID 236 (I): HA 3.302 3.302 3.731 -0.429 RESID 236 (I): C 171.836 171.836 176.840 -5.004 RESID 236 (I): CA 63.905 63.905 62.757 1.148 RESID 236 (I): CB 36.807 36.807 37.647 -0.840 RESID 236 (I): H 7.969 7.969 7.334 0.635 RESID 237 (A): N 124.290 124.290 122.781 1.509 RESID 237 (A): HA 4.187 4.187 4.048 0.139 RESID 237 (A): C 175.257 175.257 179.115 -3.858 RESID 237 (A): CA 55.957 55.957 55.155 0.802 RESID 237 (A): CB 18.126 18.126 17.862 0.264 RESID 237 (A): H 8.202 8.202 8.112 0.090 RESID 238 (K): N 119.241 119.241 119.628 -0.387 RESID 238 (K): HA 4.042 4.042 4.036 0.006 RESID 238 (K): C 173.846 173.846 178.583 -4.737 RESID 238 (K): CA 58.992 58.992 59.384 -0.392 RESID 238 (K): CB 32.298 32.298 32.363 -0.065 RESID 238 (K): H 8.264 8.264 7.524 0.740 RESID 239 (F): N 119.889 119.889 119.879 0.010 RESID 239 (F): HA 3.991 3.991 4.112 -0.121 RESID 239 (F): C 171.541 171.541 177.447 -5.906 RESID 239 (F): CA 61.034 61.034 60.893 0.141 RESID 239 (F): CB 38.849 38.849 38.674 0.175 RESID 239 (F): H 7.962 7.962 7.443 0.519 RESID 240 (W): N 119.408 119.408 119.048 0.360 RESID 240 (W): HA 4.010 4.010 3.943 0.067 RESID 240 (W): C 173.219 173.219 178.389 -5.170 RESID 240 (W): CA 60.877 60.877 61.561 -0.684 RESID 240 (W): CB 28.500 28.500 29.397 -0.897 RESID 240 (W): H 7.941 7.941 8.313 -0.372 RESID 241 (E): N 121.346 121.346 118.828 2.518 RESID 241 (E): HA 4.186 4.186 4.008 0.178 RESID 241 (E): C 175.645 175.645 177.943 -2.298 RESID 241 (E): CA 59.542 59.542 58.789 0.753 RESID 241 (E): CB 29.578 29.578 29.314 0.264 RESID 241 (E): H 8.270 8.270 8.035 0.235 RESID 242 (L): N 122.138 122.138 118.465 3.673 RESID 242 (L): HA 4.062 4.062 4.086 -0.024 RESID 242 (L): C 173.182 173.182 178.552 -5.370 RESID 242 (L): CA 57.447 57.447 56.811 0.636 RESID 242 (L): CB 41.423 41.423 42.112 -0.689 RESID 242 (L): H 7.992 7.992 7.337 0.655 RESID 243 (Q): N 114.935 114.935 116.608 -1.673 RESID 243 (Q): HA 4.084 4.084 4.062 0.022 RESID 243 (Q): C 171.024 171.024 177.307 -6.283 RESID 243 (Q): CA 54.743 54.743 57.175 -2.432 RESID 243 (Q): CB 28.419 28.419 29.323 -0.904 RESID 243 (Q): H 7.284 7.284 7.413 -0.129 RESID 244 (G): N 106.984 106.984 103.612 3.372 RESID 244 (G): C 168.719 168.719 173.918 -5.199 RESID 244 (G): CA 45.416 45.416 45.445 -0.029 RESID 244 (G): H 7.880 7.880 8.023 -0.143 RESID 245 (S): N 115.512 115.512 114.038 1.474 RESID 245 (S): HA 4.748 4.748 4.069 0.679 RESID 245 (S): C 167.243 167.243 174.166 -6.923 RESID 245 (S): CA 55.630 55.630 59.736 -4.106 RESID 245 (S): CB 64.455 64.455 62.690 1.765 RESID 245 (S): H 7.967 7.967 8.486 -0.519 RESID 246 (S): N 115.591 115.591 116.995 -1.404 RESID 246 (S): HA 4.401 4.401 4.360 0.041 RESID 246 (S): C 168.193 168.193 172.490 -4.297 RESID 246 (S): CA 58.054 58.054 57.977 0.077 RESID 246 (S): CB 64.069 64.069 62.675 1.394 RESID 246 (S): H 8.366 8.366 8.353 0.013 RESID 247 (L): N 125.274 125.274 124.116 1.158 RESID 247 (L): HA 3.959 3.959 4.132 -0.173 RESID 247 (L): C 169.743 169.743 175.478 -5.735 RESID 247 (L): CA 55.582 55.582 53.888 1.694 RESID 247 (L): CB 42.936 42.936 43.690 -0.754 RESID 247 (L): H 9.053 9.053 7.215 1.837 RESID 248 (K): N 129.804 129.804 121.455 8.349 RESID 248 (K): HA 4.468 4.468 3.970 0.498 RESID 248 (K): C 169.660 169.660 174.277 -4.617 RESID 248 (K): CA 54.318 54.318 56.771 -2.453 RESID 248 (K): CB 33.226 33.226 31.463 1.763 RESID 248 (K): H 8.121 8.121 8.473 -0.352 RESID 249 (I): N 126.783 126.783 118.879 7.904 RESID 249 (I): HA 3.991 3.991 4.213 -0.222 RESID 249 (I): CA 59.083 59.083 56.483 2.600 RESID 249 (I): CB 37.635 37.635 36.616 1.019 RESID 249 (I): H 8.674 8.674 7.823 0.851 RESID 250 (P): HA 4.372 4.372 4.616 -0.244 RESID 250 (P): C 168.996 168.996 176.478 -7.482 RESID 250 (P): CA 62.193 62.193 63.326 -1.133 RESID 250 (P): CB 32.576 32.576 32.563 0.013 RESID 251 (M): N 117.438 117.438 119.551 -2.113 RESID 251 (M): HA 4.763 4.763 4.667 0.096 RESID 251 (M): C 171.144 171.144 176.101 -4.957 RESID 251 (M): CA 53.694 53.694 55.147 -1.453 RESID 251 (M): CB 33.330 33.330 33.547 -0.217 RESID 251 (M): H 8.299 8.299 7.913 0.386 RESID 252 (V): N 124.530 124.530 124.700 -0.170 RESID 252 (V): HA 4.195 4.195 3.933 0.262 RESID 252 (V): C 169.724 169.724 177.249 -7.525 RESID 252 (V): CA 61.806 61.806 64.277 -2.471 RESID 252 (V): CB 34.563 34.563 32.955 1.609 RESID 252 (V): H 8.914 8.914 8.390 0.524 RESID 253 (E): N 126.297 126.297 119.189 7.108 RESID 253 (E): HA 3.767 3.767 4.180 -0.413 RESID 253 (E): C 169.872 169.872 178.593 -8.721 RESID 253 (E): CA 57.355 57.355 59.087 -1.732 RESID 253 (E): CB 27.203 27.203 28.815 -1.612 RESID 253 (E): H 9.482 9.482 8.802 0.680 RESID 254 (R): N 107.598 107.598 117.608 -10.010 RESID 254 (R): HA 3.707 3.707 4.164 -0.457 RESID 254 (R): C 169.235 169.235 176.228 -6.993 RESID 254 (R): CA 58.105 58.105 56.235 1.870 RESID 254 (R): CB 27.337 27.337 29.444 -2.107 RESID 254 (R): H 8.651 8.651 8.389 0.262 RESID 255 (K): N 118.768 118.768 115.202 3.566 RESID 255 (K): HA 4.674 4.674 3.868 0.806 RESID 255 (K): C 169.604 169.604 176.293 -6.689 RESID 255 (K): CA 54.743 54.743 58.573 -3.830 RESID 255 (K): CB 36.392 36.392 30.500 5.892 RESID 255 (K): H 7.718 7.718 7.834 -0.116 RESID 256 (A): N 126.745 126.745 124.458 2.287 RESID 256 (A): HA 4.321 4.321 4.234 0.087 RESID 256 (A): C 173.062 173.062 177.431 -4.369 RESID 256 (A): CA 53.341 53.341 52.575 0.765 RESID 256 (A): CB 18.347 18.347 19.627 -1.280 RESID 256 (A): H 8.762 8.762 7.998 0.764 RESID 257 (L): N 125.939 125.939 124.269 1.670 RESID 257 (L): HA 4.180 4.180 4.496 -0.316 RESID 257 (L): C 169.604 169.604 175.954 -6.350 RESID 257 (L): CA 55.245 55.245 54.299 0.946 RESID 257 (L): CB 43.351 43.351 41.883 1.468 RESID 257 (L): H 8.397 8.397 8.380 0.017 RESID 258 (D): N 126.703 126.703 125.471 1.232 RESID 258 (D): HA 4.755 4.755 4.973 -0.218 RESID 258 (D): C 169.936 169.936 175.949 -6.013 RESID 258 (D): CA 52.370 52.370 53.563 -1.193 RESID 258 (D): CB 39.456 39.456 41.860 -2.404 RESID 258 (D): H 8.766 8.766 8.620 0.146 RESID 259 (L): N 125.336 125.336 124.899 0.437 RESID 259 (L): HA 3.981 3.981 4.227 -0.246 RESID 259 (L): C 172.352 172.352 177.454 -5.102 RESID 259 (L): CA 57.778 57.778 57.148 0.630 RESID 259 (L): CB 43.209 43.209 42.381 0.828 RESID 259 (L): H 8.116 8.116 8.516 -0.400 RESID 260 (Y): N 117.813 117.813 119.648 -1.835 RESID 260 (Y): HA 3.682 3.682 4.247 -0.565 RESID 260 (Y): C 171.089 171.089 177.827 -6.738 RESID 260 (Y): CA 61.747 61.747 62.192 -0.445 RESID 260 (Y): CB 38.406 38.406 37.846 0.560 RESID 260 (Y): H 8.477 8.477 8.364 0.113 RESID 261 (T): N 118.866 118.866 113.318 5.548 RESID 261 (T): HA 3.827 3.827 3.835 -0.008 RESID 261 (T): C 169.604 169.604 176.729 -7.125 RESID 261 (T): CA 67.637 67.637 65.734 1.903 RESID 261 (T): CB 67.215 67.215 68.367 -1.152 RESID 261 (T): H 7.916 7.916 8.227 -0.311 RESID 262 (L): N 120.913 120.913 122.232 -1.319 RESID 262 (L): HA 4.379 4.379 4.093 0.286 RESID 262 (L): C 171.467 171.467 178.192 -6.725 RESID 262 (L): CA 58.716 58.716 58.215 0.500 RESID 262 (L): CB 42.050 42.050 41.858 0.192 RESID 262 (L): H 8.140 8.140 7.653 0.487 RESID 263 (H): N 116.373 116.373 118.189 -1.816 RESID 263 (H): HA 4.489 4.489 4.231 0.258 RESID 263 (H): C 171.098 171.098 177.617 -6.519 RESID 263 (H): CA 60.910 60.910 60.190 0.720 RESID 263 (H): CB 30.350 30.350 29.990 0.360 RESID 263 (H): H 8.079 8.079 8.308 -0.229 RESID 264 (R): N 119.190 119.190 118.636 0.554 RESID 264 (R): HA 3.564 3.564 3.842 -0.278 RESID 264 (R): C 173.763 173.763 178.557 -4.794 RESID 264 (R): CA 59.263 59.263 59.447 -0.184 RESID 264 (R): CB 29.798 29.798 29.956 -0.158 RESID 264 (R): H 8.242 8.242 7.549 0.693 RESID 265 (I): N 119.519 119.519 120.205 -0.686 RESID 265 (I): HA 3.510 3.510 3.605 -0.095 RESID 265 (I): C 172.260 172.260 178.007 -5.747 RESID 265 (I): CA 64.922 64.922 65.141 -0.219 RESID 265 (I): CB 37.464 37.464 37.803 -0.340 RESID 265 (I): H 8.680 8.680 8.126 0.554 RESID 266 (V): N 119.176 119.176 118.250 0.926 RESID 266 (V): HA 3.055 3.055 3.698 -0.643 RESID 266 (V): C 173.616 173.616 178.251 -4.635 RESID 266 (V): CA 66.994 66.994 65.551 1.443 RESID 266 (V): CB 30.737 30.737 31.015 -0.278 RESID 266 (V): H 8.173 8.173 7.419 0.754 RESID 267 (Q): N 118.481 118.481 118.929 -0.448 RESID 267 (Q): HA 3.680 3.680 3.975 -0.295 RESID 267 (Q): C 171.080 171.080 178.594 -7.514 RESID 267 (Q): CA 59.044 59.044 58.217 0.827 RESID 267 (Q): CB 27.370 27.370 27.933 -0.563 RESID 267 (Q): H 8.205 8.205 7.452 0.753 RESID 268 (E): N 122.392 122.392 118.386 4.006 RESID 268 (E): HA 3.915 3.915 4.044 -0.129 RESID 268 (E): C 173.145 173.145 177.583 -4.438 RESID 268 (E): CA 59.541 59.541 58.475 1.066 RESID 268 (E): CB 29.541 29.541 29.067 0.474 RESID 268 (E): H 8.096 8.096 8.155 -0.059 RESID 269 (E): N 116.107 116.107 116.314 -0.207 RESID 269 (E): HA 4.172 4.172 4.297 -0.125 RESID 269 (E): C 170.075 170.075 176.873 -6.798 RESID 269 (E): CA 55.508 55.508 56.270 -0.762 RESID 269 (E): CB 28.751 28.751 30.335 -1.584 RESID 269 (E): H 7.553 7.553 7.352 0.201 RESID 270 (G): N 104.662 104.662 105.828 -1.166 RESID 270 (G): C 169.549 169.549 173.913 -4.364 RESID 270 (G): CA 44.657 44.657 44.611 0.047 RESID 270 (G): H 7.465 7.465 7.599 -0.134 RESID 271 (G): N 109.997 109.997 106.815 3.182 RESID 271 (G): C 168.682 168.682 174.859 -6.177 RESID 271 (G): CA 43.366 43.366 44.404 -1.038 RESID 271 (G): H 8.552 8.552 7.623 0.929 RESID 272 (M): N 122.785 122.785 119.526 3.259 RESID 272 (M): HA 3.193 3.193 3.945 -0.752 RESID 272 (M): C 171.430 171.430 177.866 -6.436 RESID 272 (M): CA 60.454 60.454 58.041 2.413 RESID 272 (M): CB 33.272 33.272 32.287 0.985 RESID 272 (M): H 9.315 9.315 8.724 0.591 RESID 273 (E): N 117.923 117.923 120.274 -2.351 RESID 273 (E): HA 3.996 3.996 4.029 -0.033 RESID 273 (E): C 173.920 173.920 178.954 -5.034 RESID 273 (E): CA 60.317 60.317 59.429 0.888 RESID 273 (E): CB 28.529 28.529 28.861 -0.332 RESID 273 (E): H 8.965 8.965 8.458 0.507 RESID 274 (Q): N 120.947 120.947 118.981 1.966 RESID 274 (Q): HA 3.715 3.715 4.138 -0.423 RESID 274 (Q): C 172.048 172.048 178.242 -6.194 RESID 274 (Q): CA 58.606 58.606 58.510 0.096 RESID 274 (Q): CB 28.441 28.441 27.979 0.462 RESID 274 (Q): H 8.502 8.502 7.745 0.757 RESID 275 (T): N 116.860 116.860 116.158 0.702 RESID 275 (T): HA 3.426 3.426 3.825 -0.399 RESID 275 (T): C 171.172 171.172 176.504 -5.332 RESID 275 (T): CA 67.372 67.372 66.668 0.704 RESID 275 (T): CB 66.884 66.884 67.675 -0.791 RESID 275 (T): H 7.837 7.837 8.077 -0.240 RESID 276 (T): N 118.811 118.811 117.745 1.066 RESID 276 (T): HA 4.239 4.239 4.456 -0.217 RESID 276 (T): C 172.362 172.362 176.820 -4.458 RESID 276 (T): CA 66.534 66.534 66.848 -0.314 RESID 276 (T): CB 68.755 68.755 68.894 -0.139 RESID 276 (T): H 8.300 8.300 7.855 0.445 RESID 277 (K): N 125.636 125.636 121.270 4.366 RESID 277 (K): HA 3.974 3.974 4.084 -0.110 RESID 277 (K): C 172.352 172.352 177.956 -5.604 RESID 277 (K): CA 60.096 60.096 58.984 1.112 RESID 277 (K): CB 32.613 32.613 32.457 0.156 RESID 277 (K): H 8.894 8.894 7.523 1.371 RESID 278 (D): N 115.675 115.675 117.579 -1.904 RESID 278 (D): HA 4.726 4.726 4.575 0.151 RESID 278 (D): C 169.060 169.060 176.367 -7.307 RESID 278 (D): CA 54.301 54.301 54.936 -0.635 RESID 278 (D): CB 40.229 40.229 40.936 -0.707 RESID 278 (D): H 8.205 8.205 7.944 0.261 RESID 279 (R): N 117.481 117.481 116.112 1.369 RESID 279 (R): HA 4.261 4.261 4.023 0.238 RESID 279 (R): C 171.937 171.937 176.086 -4.149 RESID 279 (R): CA 57.171 57.171 57.134 0.037 RESID 279 (R): CB 26.583 26.583 28.028 -1.445 RESID 279 (R): H 7.860 7.860 7.644 0.216 RESID 280 (K): N 114.580 114.580 118.586 -4.006 RESID 280 (K): HA 4.763 4.763 4.159 0.604 RESID 280 (K): C 171.522 171.522 177.458 -5.936 RESID 280 (K): CA 55.736 55.736 57.219 -1.483 RESID 280 (K): CB 33.772 33.772 31.976 1.796 RESID 280 (K): H 8.639 8.639 7.907 0.732 RESID 281 (W): N 121.950 121.950 120.080 1.870 RESID 281 (W): HA 3.907 3.907 4.294 -0.387 RESID 281 (W): C 172.813 172.813 177.713 -4.900 RESID 281 (W): CA 62.138 62.138 59.623 2.515 RESID 281 (W): CB 27.205 27.205 28.685 -1.480 RESID 281 (W): H 8.054 8.054 8.034 0.019 RESID 282 (A): N 121.291 121.291 122.305 -1.014 RESID 282 (A): HA 4.254 4.254 4.149 0.105 RESID 282 (A): C 174.169 174.169 179.432 -5.263 RESID 282 (A): CA 55.165 55.165 54.858 0.307 RESID 282 (A): CB 17.947 17.947 18.243 -0.296 RESID 282 (A): H 8.646 8.646 7.608 1.038 RESID 283 (K): N 121.568 121.568 117.746 3.822 RESID 283 (K): HA 4.069 4.069 4.073 -0.004 RESID 283 (K): C 173.588 173.588 178.978 -5.390 RESID 283 (K): CA 59.157 59.157 58.283 0.874 RESID 283 (K): CB 32.282 32.282 31.913 0.369 RESID 283 (K): H 7.377 7.377 7.540 -0.163 RESID 284 (V): N 120.437 120.437 119.491 0.946 RESID 284 (V): HA 3.243 3.243 3.481 -0.238 RESID 284 (V): C 171.818 171.818 177.759 -5.941 RESID 284 (V): CA 67.104 67.104 66.751 0.353 RESID 284 (V): CB 31.233 31.233 31.202 0.031 RESID 284 (V): H 7.910 7.910 7.435 0.475 RESID 285 (A): N 119.442 119.442 121.654 -2.212 RESID 285 (A): HA 4.025 4.025 3.527 0.498 RESID 285 (A): C 173.726 173.726 179.659 -5.933 RESID 285 (A): CA 55.736 55.736 55.346 0.390 RESID 285 (A): CB 18.458 18.458 18.199 0.259 RESID 285 (A): H 8.114 8.114 7.523 0.591 RESID 286 (N): N 117.215 117.215 115.876 1.339 RESID 286 (N): HA 4.578 4.578 4.526 0.052 RESID 286 (N): C 174.575 174.575 177.639 -3.064 RESID 286 (N): CA 56.729 56.729 55.931 0.798 RESID 286 (N): CB 39.401 39.401 38.529 0.873 RESID 286 (N): H 8.245 8.245 7.760 0.485 RESID 287 (R): N 121.814 121.814 120.510 1.304 RESID 287 (R): HA 4.066 4.066 4.179 -0.113 RESID 287 (R): C 172.528 172.528 177.831 -5.303 RESID 287 (R): CA 59.916 59.916 58.121 1.795 RESID 287 (R): CB 30.180 30.180 30.156 0.024 RESID 287 (R): H 8.750 8.750 7.885 0.865 RESID 288 (M): N 117.248 117.248 118.161 -0.913 RESID 288 (M): HA 4.176 4.176 4.562 -0.386 RESID 288 (M): C 168.313 168.313 175.241 -6.928 RESID 288 (M): CA 56.453 56.453 54.993 1.460 RESID 288 (M): CB 33.441 33.441 33.306 0.135 RESID 288 (M): H 7.774 7.774 7.740 0.034 RESID 289 (Q): N 110.683 110.683 114.044 -3.361 RESID 289 (Q): HA 3.892 3.892 3.953 -0.061 RESID 289 (Q): C 170.075 170.075 174.635 -4.560 RESID 289 (Q): CA 57.138 57.138 56.606 0.532 RESID 289 (Q): CB 25.218 25.218 25.460 -0.242 RESID 289 (Q): H 7.901 7.901 7.520 0.381 RESID 290 (Y): N 118.584 118.584 121.281 -2.697 RESID 290 (Y): HA 4.894 4.894 4.588 0.306 RESID 290 (Y): CA 56.910 56.910 57.200 -0.290 RESID 290 (Y): CB 37.918 37.918 37.791 0.127 RESID 290 (Y): H 7.913 7.913 8.154 -0.241 RESID 291 (P): HA 4.510 4.510 4.382 0.128 RESID 291 (P): C 171.615 171.615 176.726 -5.111 RESID 291 (P): CA 63.043 63.043 64.664 -1.621 RESID 291 (P): CB 32.131 32.131 32.298 -0.167 RESID 292 (S): N 117.068 117.068 110.870 6.198 RESID 292 (S): HA 4.740 4.740 4.616 0.124 RESID 292 (S): CA 58.109 58.109 56.842 1.267 RESID 292 (S): CB 62.617 62.617 64.990 -2.373 RESID 292 (S): H 8.594 8.594 7.527 1.067 RESID 294 (K): HA 4.224 4.224 4.405 -0.181 RESID 294 (K): C 172.565 172.565 177.890 -5.325 RESID 294 (K): CA 58.109 58.109 56.248 1.861 RESID 294 (K): CB 32.392 32.392 32.258 0.134 RESID 295 (S): N 113.901 113.901 115.208 -1.307 RESID 295 (S): HA 3.892 3.892 4.198 -0.306 RESID 295 (S): C 175.027 175.027 175.927 -0.900 RESID 295 (S): CA 59.599 59.599 60.931 -1.332 RESID 295 (S): CB 62.579 62.579 62.614 -0.035 RESID 295 (S): H 8.223 8.223 8.475 -0.252 RESID 296 (V): N 122.443 122.443 119.613 2.830 RESID 296 (V): HA 3.760 3.760 3.776 -0.016 RESID 296 (V): C 172.288 172.288 177.526 -5.238 RESID 296 (V): CA 65.247 65.247 64.741 0.506 RESID 296 (V): CB 31.564 31.564 30.942 0.622 RESID 296 (V): H 8.093 8.093 7.733 0.360 RESID 297 (G): N 109.331 109.331 106.919 2.412 RESID 297 (G): C 168.811 168.811 174.973 -6.162 RESID 297 (G): CA 48.286 48.286 46.857 1.429 RESID 297 (G): H 8.725 8.725 8.069 0.656 RESID 298 (A): N 121.568 121.568 123.965 -2.397 RESID 298 (A): HA 3.856 3.856 3.999 -0.143 RESID 298 (A): C 175.091 175.091 179.492 -4.401 RESID 298 (A): CA 54.687 54.687 54.788 -0.101 RESID 298 (A): CB 18.016 18.016 18.201 -0.185 RESID 298 (A): H 7.739 7.739 7.584 0.155 RESID 299 (T): N 118.554 118.554 116.201 2.353 RESID 299 (T): HA 3.750 3.750 3.821 -0.071 RESID 299 (T): C 169.743 169.743 176.226 -6.483 RESID 299 (T): CA 66.001 66.001 66.547 -0.546 RESID 299 (T): CB 68.374 68.374 68.420 -0.046 RESID 299 (T): H 7.697 7.697 7.777 -0.080 RESID 300 (L): N 120.264 120.264 121.627 -1.363 RESID 300 (L): HA 3.900 3.900 3.869 0.031 RESID 300 (L): C 171.854 171.854 178.491 -6.637 RESID 300 (L): CA 58.385 58.385 57.792 0.592 RESID 300 (L): CB 41.183 41.183 41.357 -0.174 RESID 300 (L): H 8.235 8.235 7.634 0.601 RESID 301 (K): N 120.637 120.637 119.047 1.590 RESID 301 (K): HA 1.850 1.850 2.452 -0.602 RESID 301 (K): C 171.753 171.753 178.376 -6.623 RESID 301 (K): CA 58.495 58.495 59.028 -0.533 RESID 301 (K): CB 32.464 32.464 31.508 0.956 RESID 301 (K): H 7.562 7.562 7.655 -0.093 RESID 302 (A): N 118.934 118.934 120.695 -1.761 RESID 302 (A): HA 4.040 4.040 3.917 0.123 RESID 302 (A): C 175.691 175.691 179.965 -4.274 RESID 302 (A): CA 54.687 54.687 55.041 -0.354 RESID 302 (A): CB 17.685 17.685 17.852 -0.167 RESID 302 (A): H 7.042 7.042 7.610 -0.568 RESID 303 (H): N 115.831 115.831 117.724 -1.893 RESID 303 (H): HA 4.748 4.748 4.151 0.597 RESID 303 (H): C 172.906 172.906 178.089 -5.183 RESID 303 (H): CA 58.716 58.716 58.055 0.661 RESID 303 (H): CB 31.078 31.078 29.152 1.926 RESID 303 (H): H 7.970 7.970 7.493 0.477 RESID 304 (Y): N 122.513 122.513 118.042 4.471 RESID 304 (Y): HA 3.789 3.789 4.291 -0.502 RESID 304 (Y): C 174.372 174.372 178.786 -4.414 RESID 304 (Y): CA 63.020 63.020 61.675 1.345 RESID 304 (Y): CB 39.897 39.897 38.237 1.659 RESID 304 (Y): H 9.226 9.226 8.158 1.068 RESID 305 (E): N 119.209 119.209 120.320 -1.111 RESID 305 (E): HA 4.055 4.055 4.528 -0.473 RESID 305 (E): C 172.435 172.435 179.132 -6.697 RESID 305 (E): CA 59.875 59.875 58.879 0.996 RESID 305 (E): CB 30.225 30.225 29.551 0.674 RESID 305 (E): H 8.955 8.955 8.442 0.513 RESID 306 (R): N 115.344 115.344 117.451 -2.107 RESID 306 (R): HA 4.353 4.353 4.457 -0.104 RESID 306 (R): C 172.076 172.076 177.984 -5.908 RESID 306 (R): CA 58.661 58.661 58.594 0.067 RESID 306 (R): CB 31.951 31.951 30.117 1.834 RESID 306 (R): H 7.963 7.963 8.131 -0.168 RESID 307 (I): N 113.560 113.560 118.049 -4.489 RESID 307 (I): HA 4.272 4.272 4.668 -0.396 RESID 307 (I): C 171.301 171.301 176.404 -5.103 RESID 307 (I): CA 64.037 64.037 62.912 1.125 RESID 307 (I): CB 40.427 40.427 39.816 0.611 RESID 307 (I): H 8.483 8.483 7.731 0.752 RESID 308 (L): N 116.991 116.991 121.988 -4.997 RESID 308 (L): HA 4.615 4.615 4.255 0.360 RESID 308 (L): C 173.053 173.053 178.124 -5.071 RESID 308 (L): CA 56.453 56.453 58.178 -1.725 RESID 308 (L): CB 43.376 43.376 41.847 1.529 RESID 308 (L): H 7.531 7.531 8.154 -0.623 RESID 309 (H): N 120.003 120.003 117.364 2.639 RESID 309 (H): HA 4.895 4.895 4.588 0.307 RESID 309 (H): CA 61.036 61.036 60.894 0.142 RESID 309 (H): CB 28.143 28.143 28.542 -0.399 RESID 309 (H): H 8.995 8.995 7.983 1.012 RESID 310 (P): HA 4.025 4.025 4.384 -0.359 RESID 310 (P): C 173.856 173.856 177.866 -4.010 RESID 310 (P): CA 59.146 59.146 64.979 -5.833 RESID 310 (P): CB 31.957 31.957 31.514 0.443 RESID 311 (F): N 119.891 119.891 120.022 -0.131 RESID 311 (F): HA 2.744 2.744 3.713 -0.969 RESID 311 (F): C 171.117 171.117 176.556 -5.439 RESID 311 (F): CA 59.448 59.448 59.493 -0.045 RESID 311 (F): CB 38.849 38.849 39.028 -0.179 RESID 311 (F): H 7.967 7.967 7.651 0.316 RESID 312 (E): N 122.354 122.354 119.224 3.130 RESID 312 (E): HA 3.739 3.739 3.962 -0.223 RESID 312 (E): C 173.588 173.588 178.930 -5.342 RESID 312 (E): CA 58.882 58.882 58.889 -0.007 RESID 312 (E): CB 28.936 28.936 28.843 0.093 RESID 312 (E): H 8.248 8.248 8.133 0.115 RESID 313 (V): N 119.330 119.330 119.621 -0.291 RESID 313 (V): HA 3.575 3.575 3.707 -0.132 RESID 313 (V): C 173.007 173.007 177.470 -4.463 RESID 313 (V): CA 65.614 65.614 65.523 0.091 RESID 313 (V): CB 31.895 31.895 31.071 0.824 RESID 313 (V): H 7.916 7.916 7.446 0.470 RESID 314 (Y): N 120.958 120.958 120.398 0.560 RESID 314 (Y): HA 4.179 4.179 3.979 0.200 RESID 314 (Y): C 172.122 172.122 177.452 -5.330 RESID 314 (Y): CA 60.744 60.744 61.682 -0.938 RESID 314 (Y): CB 39.361 39.361 38.209 1.152 RESID 314 (Y): H 7.397 7.397 7.118 0.279 RESID 315 (T): N 110.904 110.904 111.660 -0.756 RESID 315 (T): HA 3.715 3.715 3.730 -0.015 RESID 315 (T): C 170.111 170.111 176.322 -6.211 RESID 315 (T): CA 63.885 63.885 64.978 -1.093 RESID 315 (T): CB 69.201 69.201 68.277 0.924 RESID 315 (T): H 7.851 7.851 7.833 0.018 RESID 316 (S): N 116.462 116.462 117.664 -1.202 RESID 316 (S): HA 4.261 4.261 4.261 0.000 RESID 316 (S): C 169.678 169.678 175.171 -5.493 RESID 316 (S): CA 59.971 59.971 58.935 1.036 RESID 316 (S): CB 63.498 63.498 63.377 0.121 RESID 316 (S): H 7.668 7.668 7.806 -0.138 RESID 317 (G): N 109.331 109.331 108.583 0.748 RESID 317 (G): C 168.452 168.452 174.127 -5.675 RESID 317 (G): CA 45.471 45.471 45.287 0.184 RESID 317 (G): H 7.915 7.915 7.110 0.805 RESID 318 (K): N 120.383 120.383 115.668 4.715 RESID 318 (K): HA 4.313 4.313 3.829 0.484 RESID 318 (K): C 170.333 170.333 175.751 -5.418 RESID 318 (K): CA 56.053 56.053 56.605 -0.552 RESID 318 (K): CB 33.275 33.275 32.593 0.682 RESID 318 (K): H 7.667 7.667 7.617 0.050 RESID 319 (V): N 121.568 121.568 122.370 -0.802 RESID 319 (V): HA 4.077 4.077 4.011 0.066 RESID 319 (V): C 169.632 169.632 175.753 -6.121 RESID 319 (V): CA 62.560 62.560 62.875 -0.315 RESID 319 (V): CB 32.889 32.889 30.831 2.058 RESID 319 (V): H 8.065 8.065 8.469 -0.404 N HA C CA CB H RESID 216 (V): 5.748 -0.107 -5.577 0.639 0.899 0.511 RESID 217 (Q): 2.881 0.041 -5.347 -0.299 1.360 0.529 RESID 218 (R): 0.743 0.269 -3.856 -0.674 0.927 -0.151 RESID 219 (L): 0.189 -0.298 -4.126 0.821 -0.288 -0.141 RESID 220 (N): -1.497 0.216 -4.634 0.389 -0.366 -0.077 RESID 221 (E): -1.054 -0.033 -5.052 0.486 -0.116 -0.380 RESID 222 (L): 1.085 -0.123 -4.855 1.774 -0.183 0.146 RESID 223 (E): 3.038 -0.134 -3.978 1.853 -0.613 -0.059 RESID 224 (A): 1.551 0.061 -3.005 2.210 1.470 0.057 RESID 225 (K): 1.054 -0.052 -3.758 1.670 0.105 -0.052 RESID 226 (T): 2.397 -0.481 -4.729 4.864 1.426 -0.028 RESID 227 (R): -1.695 0.029 -5.206 -1.106 -0.132 0.441 RESID 228 (V): 0.859 0.133 -3.722 1.052 0.414 -0.582 RESID 229 (K): 3.760 -0.493 -6.173 0.647 0.593 -0.202 RESID 230 (L): -0.696 -0.301 -3.712 2.527 1.246 0.119 RESID 231 (N): -2.106 0.295 -5.649 -0.945 0.403 0.562 RESID 232 (F): 3.801 -0.011 -7.445 0.438 1.454 0.765 RESID 233 (L): -1.595 0.083 -6.317 0.135 0.576 0.679 RESID 234 (D): -0.317 0.144 -5.441 -0.011 0.354 0.071 RESID 235 (Q): -0.446 0.019 -5.219 0.191 -0.361 0.165 RESID 236 (I): 0.860 -0.429 -5.004 1.148 -0.840 0.635 RESID 237 (A): 1.509 0.139 -3.858 0.802 0.264 0.090 RESID 238 (K): -0.387 0.006 -4.737 -0.392 -0.065 0.740 RESID 239 (F): 0.010 -0.121 -5.906 0.141 0.175 0.519 RESID 240 (W): 0.360 0.067 -5.170 -0.684 -0.897 -0.372 RESID 241 (E): 2.518 0.178 -2.298 0.753 0.264 0.235 RESID 242 (L): 3.673 -0.024 -5.370 0.636 -0.689 0.655 RESID 243 (Q): -1.673 0.022 -6.283 -2.432 -0.904 -0.129 RESID 244 (G): 3.372 ----- -5.199 -0.029 ----- -0.143 RESID 245 (S): 1.474 0.679 -6.923 -4.106 1.765 -0.519 RESID 246 (S): -1.404 0.041 -4.297 0.077 1.394 0.013 RESID 247 (L): 1.158 -0.173 -5.735 1.694 -0.754 1.837 RESID 248 (K): 8.349 0.498 -4.617 -2.453 1.763 -0.352 RESID 249 (I): 7.904 -0.222 ----- 2.600 1.019 0.851 RESID 250 (P): ----- -0.244 -7.482 -1.133 0.013 ----- RESID 251 (M): -2.113 0.096 -4.957 -1.453 -0.217 0.386 RESID 252 (V): -0.170 0.262 -7.525 -2.471 1.609 0.524 RESID 253 (E): 7.108 -0.413 -8.721 -1.732 -1.612 0.680 RESID 254 (R): -10.010 -0.457 -6.993 1.870 -2.107 0.262 RESID 255 (K): 3.566 0.806 -6.689 -3.830 5.892 -0.116 RESID 256 (A): 2.287 0.087 -4.369 0.765 -1.280 0.764 RESID 257 (L): 1.670 -0.316 -6.350 0.946 1.468 0.017 RESID 258 (D): 1.232 -0.218 -6.013 -1.193 -2.404 0.146 RESID 259 (L): 0.437 -0.246 -5.102 0.630 0.828 -0.400 RESID 260 (Y): -1.835 -0.565 -6.738 -0.445 0.560 0.113 RESID 261 (T): 5.548 -0.008 -7.125 1.903 -1.152 -0.311 RESID 262 (L): -1.319 0.286 -6.725 0.500 0.192 0.487 RESID 263 (H): -1.816 0.258 -6.519 0.720 0.360 -0.229 RESID 264 (R): 0.554 -0.278 -4.794 -0.184 -0.158 0.693 RESID 265 (I): -0.686 -0.095 -5.747 -0.219 -0.340 0.554 RESID 266 (V): 0.926 -0.643 -4.635 1.443 -0.278 0.754 RESID 267 (Q): -0.448 -0.295 -7.514 0.827 -0.563 0.753 RESID 268 (E): 4.006 -0.129 -4.438 1.066 0.474 -0.059 RESID 269 (E): -0.207 -0.125 -6.798 -0.762 -1.584 0.201 RESID 270 (G): -1.166 ----- -4.364 0.047 ----- -0.134 RESID 271 (G): 3.182 ----- -6.177 -1.038 ----- 0.929 RESID 272 (M): 3.259 -0.752 -6.436 2.413 0.985 0.591 RESID 273 (E): -2.351 -0.033 -5.034 0.888 -0.332 0.507 RESID 274 (Q): 1.966 -0.423 -6.194 0.096 0.462 0.757 RESID 275 (T): 0.702 -0.399 -5.332 0.704 -0.791 -0.240 RESID 276 (T): 1.066 -0.217 -4.458 -0.314 -0.139 0.445 RESID 277 (K): 4.366 -0.110 -5.604 1.112 0.156 1.371 RESID 278 (D): -1.904 0.151 -7.307 -0.635 -0.707 0.261 RESID 279 (R): 1.369 0.238 -4.149 0.037 -1.445 0.216 RESID 280 (K): -4.006 0.604 -5.936 -1.483 1.796 0.732 RESID 281 (W): 1.870 -0.387 -4.900 2.515 -1.480 0.019 RESID 282 (A): -1.014 0.105 -5.263 0.307 -0.296 1.038 RESID 283 (K): 3.822 -0.004 -5.390 0.874 0.369 -0.163 RESID 284 (V): 0.946 -0.238 -5.941 0.353 0.031 0.475 RESID 285 (A): -2.212 0.498 -5.933 0.390 0.259 0.591 RESID 286 (N): 1.339 0.052 -3.064 0.798 0.873 0.485 RESID 287 (R): 1.304 -0.113 -5.303 1.795 0.024 0.865 RESID 288 (M): -0.913 -0.386 -6.928 1.460 0.135 0.034 RESID 289 (Q): -3.361 -0.061 -4.560 0.532 -0.242 0.381 RESID 290 (Y): -2.697 0.306 ----- -0.290 0.127 -0.241 RESID 291 (P): ----- 0.128 -5.111 -1.621 -0.167 ----- RESID 292 (S): 6.198 0.124 ----- 1.267 -2.373 1.067 RESID 294 (K): ----- -0.181 -5.325 1.861 0.134 ----- RESID 295 (S): -1.307 -0.306 -0.900 -1.332 -0.035 -0.252 RESID 296 (V): 2.830 -0.016 -5.238 0.506 0.622 0.360 RESID 297 (G): 2.412 ----- -6.162 1.429 ----- 0.656 RESID 298 (A): -2.397 -0.143 -4.401 -0.101 -0.185 0.155 RESID 299 (T): 2.353 -0.071 -6.483 -0.546 -0.046 -0.080 RESID 300 (L): -1.363 0.031 -6.637 0.592 -0.174 0.601 RESID 301 (K): 1.590 -0.602 -6.623 -0.533 0.956 -0.093 RESID 302 (A): -1.761 0.123 -4.274 -0.354 -0.167 -0.568 RESID 303 (H): -1.893 0.597 -5.183 0.661 1.926 0.477 RESID 304 (Y): 4.471 -0.502 -4.414 1.345 1.659 1.068 RESID 305 (E): -1.111 -0.473 -6.697 0.996 0.674 0.513 RESID 306 (R): -2.107 -0.104 -5.908 0.067 1.834 -0.168 RESID 307 (I): -4.489 -0.396 -5.103 1.125 0.611 0.752 RESID 308 (L): -4.997 0.360 -5.071 -1.725 1.529 -0.623 RESID 309 (H): 2.639 0.307 ----- 0.142 -0.399 1.012 RESID 310 (P): ----- -0.359 -4.010 -5.833 0.443 ----- RESID 311 (F): -0.131 -0.969 -5.439 -0.045 -0.179 0.316 RESID 312 (E): 3.130 -0.223 -5.342 -0.007 0.093 0.115 RESID 313 (V): -0.291 -0.132 -4.463 0.091 0.824 0.470 RESID 314 (Y): 0.560 0.200 -5.330 -0.938 1.152 0.279 RESID 315 (T): -0.756 -0.015 -6.211 -1.093 0.924 0.018 RESID 316 (S): -1.202 0.000 -5.493 1.036 0.121 -0.138 RESID 317 (G): 0.748 ----- -5.675 0.184 ----- 0.805 RESID 318 (K): 4.715 0.484 -5.418 -0.552 0.682 0.050 RESID 319 (V): -0.802 0.066 -6.121 -0.315 2.058 -0.404 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 100 Average Difference: -0.662 +/- 2.811 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 109 Average Difference: 0.035 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 5.527 ppm Count: 100 Average Difference: 5.396 +/- 1.200 ppm DATA CS_STAT_INFO CA RMS: 1.452 ppm Count: 104 Average Difference: -0.174 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 1.123 ppm Count: 99 Average Difference: -0.238 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 100 Average Difference: -0.272 +/- 0.460 ppm